Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/fps_from_att_k1_yes_prob_feats_no_mpnn_from_auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/fps_from_att_k1_yes_prob_feats_no_mpnn_from_auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 2,
 'device': device(type='cuda', index=0),
 'dropout': 0.15000000000000002,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/fps_from_att_k1_yes_prob/train_auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1200,
 'ffn_num_layers': 2,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 0,
 'grad_clip': None,
 'hidden_size': 1200,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'auc',
 'metrics': ['auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/fps_from_att_k1_yes_prob_feats_no_mpnn_from_auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/fps_from_att_k1_yes_prob/test_auc.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/fps_from_att_k1_yes_prob/val_auc.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 362,401
Moving model to cuda
Epoch 0
Validation auc = 0.604225
Epoch 1
Validation auc = 0.740845
Epoch 2
Validation auc = 0.746479
Epoch 3
Validation auc = 0.750704
Epoch 4
Loss = 6.3844e-01, PNorm = 21.9927, GNorm = 4.2097, lr_0 = 6.5000e-04
Validation auc = 0.750235
Epoch 5
Validation auc = 0.761033
Epoch 6
Validation auc = 0.762441
Epoch 7
Validation auc = 0.732394
Epoch 8
Validation auc = 0.693427
Epoch 9
Loss = 5.5323e-01, PNorm = 22.0543, GNorm = 2.9688, lr_0 = 9.9743e-04
Validation auc = 0.664789
Epoch 10
Validation auc = 0.669484
Epoch 11
Validation auc = 0.680751
Epoch 12
Validation auc = 0.703286
Epoch 13
Validation auc = 0.704695
Epoch 14
Loss = 4.3552e-01, PNorm = 22.1358, GNorm = 2.2114, lr_0 = 9.8890e-04
Validation auc = 0.694366
Epoch 15
Validation auc = 0.684507
Epoch 16
Validation auc = 0.690610
Epoch 17
Validation auc = 0.702347
Epoch 18
Validation auc = 0.708920
Epoch 19
Loss = 3.2916e-01, PNorm = 22.2176, GNorm = 2.3671, lr_0 = 9.8045e-04
Validation auc = 0.723005
Epoch 20
Validation auc = 0.723005
Epoch 21
Validation auc = 0.715962
Epoch 22
Validation auc = 0.679343
Epoch 23
Validation auc = 0.637089
Epoch 24
Loss = 2.9990e-01, PNorm = 22.3027, GNorm = 1.5582, lr_0 = 9.7207e-04
Validation auc = 0.629577
Epoch 25
Validation auc = 0.630986
Epoch 26
Validation auc = 0.648826
Epoch 27
Validation auc = 0.676056
Epoch 28
Validation auc = 0.698122
Epoch 29
Loss = 2.8519e-01, PNorm = 22.3933, GNorm = 1.5626, lr_0 = 9.6376e-04
Validation auc = 0.701878
Epoch 30
Validation auc = 0.716432
Epoch 31
Validation auc = 0.719718
Epoch 32
Validation auc = 0.726291
Epoch 33
Validation auc = 0.740845
Epoch 34
Loss = 2.8938e-01, PNorm = 22.4878, GNorm = 2.2268, lr_0 = 9.5552e-04
Validation auc = 0.750704
Epoch 35
Validation auc = 0.735211
Epoch 36
Validation auc = 0.718310
Epoch 37
Validation auc = 0.701878
Epoch 38
Validation auc = 0.688732
Epoch 39
Loss = 3.2764e-01, PNorm = 22.5876, GNorm = 2.4696, lr_0 = 9.4735e-04
Validation auc = 0.682160
Epoch 40
Validation auc = 0.677465
Epoch 41
Validation auc = 0.683099
Epoch 42
Validation auc = 0.694836
Epoch 43
Validation auc = 0.698122
Epoch 44
Loss = 3.5456e-01, PNorm = 22.6837, GNorm = 2.7654, lr_0 = 9.3925e-04
Validation auc = 0.696244
Epoch 45
Validation auc = 0.698592
Epoch 46
Validation auc = 0.704225
Epoch 47
Validation auc = 0.702817
Epoch 48
Validation auc = 0.704695
Epoch 49
Loss = 3.3286e-01, PNorm = 22.7762, GNorm = 2.8534, lr_0 = 9.3122e-04
Validation auc = 0.703756
Epoch 50
Validation auc = 0.691549
Epoch 51
Validation auc = 0.689202
Epoch 52
Validation auc = 0.684977
Epoch 53
Validation auc = 0.678404
Epoch 54
Loss = 3.0443e-01, PNorm = 22.8690, GNorm = 2.3793, lr_0 = 9.2326e-04
Validation auc = 0.673709
Epoch 55
Validation auc = 0.686854
Epoch 56
Validation auc = 0.702817
Epoch 57
Validation auc = 0.716901
Epoch 58
Validation auc = 0.726761
Epoch 59
Loss = 3.4252e-01, PNorm = 22.9557, GNorm = 1.3540, lr_0 = 9.1537e-04
Validation auc = 0.723005
Epoch 60
Validation auc = 0.712207
Epoch 61
Validation auc = 0.692488
Epoch 62
Validation auc = 0.680751
Epoch 63
Validation auc = 0.673709
Epoch 64
Loss = 2.3827e-01, PNorm = 23.0482, GNorm = 4.3553, lr_0 = 9.0754e-04
Validation auc = 0.675587
Epoch 65
Validation auc = 0.673239
Epoch 66
Validation auc = 0.669484
Epoch 67
Validation auc = 0.677465
Epoch 68
Validation auc = 0.688732
Epoch 69
Loss = 2.4332e-01, PNorm = 23.1520, GNorm = 0.9652, lr_0 = 8.9978e-04
Validation auc = 0.707981
Epoch 70
Validation auc = 0.702817
Epoch 71
Validation auc = 0.705164
Epoch 72
Validation auc = 0.696244
Epoch 73
Validation auc = 0.706573
Epoch 74
Loss = 2.2167e-01, PNorm = 23.2621, GNorm = 1.7763, lr_0 = 8.9209e-04
Validation auc = 0.710798
Epoch 75
Validation auc = 0.709859
Epoch 76
Validation auc = 0.708920
Epoch 77
Validation auc = 0.700939
Epoch 78
Validation auc = 0.696244
Epoch 79
Loss = 2.3585e-01, PNorm = 23.3807, GNorm = 2.6577, lr_0 = 8.8447e-04
Validation auc = 0.698122
Epoch 80
Validation auc = 0.692958
Epoch 81
Validation auc = 0.690610
Epoch 82
Validation auc = 0.693897
Epoch 83
Validation auc = 0.692019
Epoch 84
Loss = 2.2568e-01, PNorm = 23.4818, GNorm = 1.1026, lr_0 = 8.7691e-04
Validation auc = 0.687324
Epoch 85
Validation auc = 0.687793
Epoch 86
Validation auc = 0.697653
Epoch 87
Validation auc = 0.714085
Epoch 88
Validation auc = 0.716432
Epoch 89
Loss = 2.1785e-01, PNorm = 23.5729, GNorm = 1.3056, lr_0 = 8.6941e-04
Validation auc = 0.707512
Epoch 90
Validation auc = 0.695305
Epoch 91
Validation auc = 0.694366
Epoch 92
Validation auc = 0.696714
Epoch 93
Validation auc = 0.711268
Epoch 94
Loss = 2.0500e-01, PNorm = 23.6660, GNorm = 1.3444, lr_0 = 8.6198e-04
Validation auc = 0.718779
Epoch 95
Validation auc = 0.723005
Epoch 96
Validation auc = 0.709390
Epoch 97
Validation auc = 0.712676
Epoch 98
Validation auc = 0.722066
Epoch 99
Loss = 3.4200e-01, PNorm = 23.7604, GNorm = 2.0580, lr_0 = 8.5461e-04
Validation auc = 0.734272
Epoch 100
Validation auc = 0.744131
Epoch 101
Validation auc = 0.747418
Epoch 102
Validation auc = 0.730986
Epoch 103
Validation auc = 0.714085
Epoch 104
Loss = 2.1037e-01, PNorm = 23.8593, GNorm = 1.5923, lr_0 = 8.4730e-04
Validation auc = 0.702817
Epoch 105
Validation auc = 0.690610
Epoch 106
Validation auc = 0.685915
Epoch 107
Validation auc = 0.698122
Epoch 108
Validation auc = 0.711737
Epoch 109
Loss = 2.0180e-01, PNorm = 23.9510, GNorm = 1.6988, lr_0 = 8.4006e-04
Validation auc = 0.716432
Epoch 110
Validation auc = 0.726761
Epoch 111
Validation auc = 0.723944
Epoch 112
Validation auc = 0.727230
Epoch 113
Validation auc = 0.717840
Epoch 114
Loss = 2.1014e-01, PNorm = 24.0497, GNorm = 1.5337, lr_0 = 8.3288e-04
Validation auc = 0.708920
Epoch 115
Validation auc = 0.703286
Epoch 116
Validation auc = 0.705634
Epoch 117
Validation auc = 0.711268
Epoch 118
Validation auc = 0.708451
Epoch 119
Loss = 1.7172e-01, PNorm = 24.1449, GNorm = 1.6427, lr_0 = 8.2576e-04
Validation auc = 0.704695
Epoch 120
Validation auc = 0.697653
Epoch 121
Validation auc = 0.696714
Epoch 122
Validation auc = 0.700469
Epoch 123
Validation auc = 0.696244
Epoch 124
Loss = 1.5047e-01, PNorm = 24.2291, GNorm = 0.9083, lr_0 = 8.1870e-04
Validation auc = 0.688263
Epoch 125
Validation auc = 0.689202
Epoch 126
Validation auc = 0.699531
Epoch 127
Validation auc = 0.714554
Epoch 128
Validation auc = 0.716901
Epoch 129
Loss = 1.9685e-01, PNorm = 24.3083, GNorm = 1.6927, lr_0 = 8.1170e-04
Validation auc = 0.733803
Epoch 130
Validation auc = 0.745540
Epoch 131
Validation auc = 0.758685
Epoch 132
Validation auc = 0.774178
Epoch 133
Validation auc = 0.773709
Epoch 134
Loss = 1.5998e-01, PNorm = 24.3997, GNorm = 1.9278, lr_0 = 8.0476e-04
Validation auc = 0.759624
Epoch 135
Validation auc = 0.750235
Epoch 136
Validation auc = 0.746479
Epoch 137
Validation auc = 0.744131
Epoch 138
Validation auc = 0.739906
Epoch 139
Loss = 1.6909e-01, PNorm = 24.4863, GNorm = 1.5956, lr_0 = 7.9788e-04
Validation auc = 0.735211
Epoch 140
Validation auc = 0.729108
Epoch 141
Validation auc = 0.723474
Epoch 142
Validation auc = 0.715962
Epoch 143
Validation auc = 0.701878
Epoch 144
Loss = 1.2546e-01, PNorm = 24.5710, GNorm = 0.9719, lr_0 = 7.9106e-04
Validation auc = 0.707981
Epoch 145
Validation auc = 0.721127
Epoch 146
Validation auc = 0.728169
Epoch 147
Validation auc = 0.735211
Epoch 148
Validation auc = 0.742254
Epoch 149
Loss = 1.1830e-01, PNorm = 24.6560, GNorm = 0.8357, lr_0 = 7.8430e-04
Validation auc = 0.750704
Epoch 150
Validation auc = 0.756338
Epoch 151
Validation auc = 0.742723
Epoch 152
Validation auc = 0.738967
Epoch 153
Validation auc = 0.728638
Epoch 154
Loss = 2.2037e-01, PNorm = 24.7376, GNorm = 1.7608, lr_0 = 7.7759e-04
Validation auc = 0.714085
Epoch 155
Validation auc = 0.704225
Epoch 156
Validation auc = 0.700939
Epoch 157
Validation auc = 0.711737
Epoch 158
Validation auc = 0.723005
Epoch 159
Loss = 1.4661e-01, PNorm = 24.8280, GNorm = 1.4238, lr_0 = 7.7095e-04
Validation auc = 0.730047
Epoch 160
Validation auc = 0.730986
Epoch 161
Validation auc = 0.728638
Epoch 162
Validation auc = 0.723944
Epoch 163
Validation auc = 0.715962
Epoch 164
Loss = 2.7242e-01, PNorm = 24.9154, GNorm = 2.0963, lr_0 = 7.6436e-04
Validation auc = 0.710329
Epoch 165
Validation auc = 0.712207
Epoch 166
Validation auc = 0.725352
Epoch 167
Validation auc = 0.747887
Epoch 168
Validation auc = 0.761972
Epoch 169
Loss = 1.7242e-01, PNorm = 25.0033, GNorm = 4.5771, lr_0 = 7.5782e-04
Validation auc = 0.765728
Epoch 170
Validation auc = 0.766667
Epoch 171
Validation auc = 0.753521
Epoch 172
Validation auc = 0.726761
Epoch 173
Validation auc = 0.711268
Epoch 174
Loss = 2.1913e-01, PNorm = 25.1062, GNorm = 2.0036, lr_0 = 7.5134e-04
Validation auc = 0.713146
Epoch 175
Validation auc = 0.718779
Epoch 176
Validation auc = 0.722535
Epoch 177
Validation auc = 0.712676
Epoch 178
Validation auc = 0.717371
Epoch 179
Loss = 1.4933e-01, PNorm = 25.1967, GNorm = 1.5348, lr_0 = 7.4492e-04
Validation auc = 0.723005
Epoch 180
Validation auc = 0.723474
Epoch 181
Validation auc = 0.723005
Epoch 182
Validation auc = 0.726761
Epoch 183
Validation auc = 0.727230
Epoch 184
Loss = 1.5679e-01, PNorm = 25.2778, GNorm = 1.6967, lr_0 = 7.3855e-04
Validation auc = 0.725822
Epoch 185
Validation auc = 0.711268
Epoch 186
Validation auc = 0.699531
Epoch 187
Validation auc = 0.703286
Epoch 188
Validation auc = 0.709390
Epoch 189
Loss = 1.0790e-01, PNorm = 25.3569, GNorm = 0.7202, lr_0 = 7.3224e-04
Validation auc = 0.715493
Epoch 190
Validation auc = 0.723944
Epoch 191
Validation auc = 0.719249
Epoch 192
Validation auc = 0.707981
Epoch 193
Validation auc = 0.695305
Epoch 194
Loss = 1.9107e-01, PNorm = 25.4264, GNorm = 1.3667, lr_0 = 7.2598e-04
Validation auc = 0.664789
Epoch 195
Validation auc = 0.665258
Epoch 196
Validation auc = 0.684038
Epoch 197
Validation auc = 0.709859
Epoch 198
Validation auc = 0.723944
Epoch 199
Loss = 1.4435e-01, PNorm = 25.5138, GNorm = 1.6764, lr_0 = 7.1977e-04
Validation auc = 0.744131
Epoch 200
Validation auc = 0.745540
Epoch 201
Validation auc = 0.738967
Epoch 202
Validation auc = 0.729108
Epoch 203
Validation auc = 0.730986
Epoch 204
Loss = 1.2772e-01, PNorm = 25.6074, GNorm = 1.4698, lr_0 = 7.1362e-04
Validation auc = 0.732394
Epoch 205
Validation auc = 0.735211
Epoch 206
Validation auc = 0.738028
Epoch 207
Validation auc = 0.735211
Epoch 208
Validation auc = 0.737089
Epoch 209
Loss = 1.2476e-01, PNorm = 25.6906, GNorm = 1.4001, lr_0 = 7.0752e-04
Validation auc = 0.741315
Epoch 210
Validation auc = 0.748826
Epoch 211
Validation auc = 0.740845
Epoch 212
Validation auc = 0.729577
Epoch 213
Validation auc = 0.720188
Epoch 214
Loss = 1.2277e-01, PNorm = 25.7642, GNorm = 1.6535, lr_0 = 7.0147e-04
Validation auc = 0.721596
Epoch 215
Validation auc = 0.727230
Epoch 216
Validation auc = 0.742254
Epoch 217
Validation auc = 0.752582
Epoch 218
Validation auc = 0.747887
Epoch 219
Loss = 1.3953e-01, PNorm = 25.8337, GNorm = 1.7913, lr_0 = 6.9548e-04
Validation auc = 0.751643
Epoch 220
Validation auc = 0.746009
Epoch 221
Validation auc = 0.741315
Epoch 222
Validation auc = 0.724413
Epoch 223
Validation auc = 0.724883
Epoch 224
Loss = 1.3269e-01, PNorm = 25.8943, GNorm = 1.3432, lr_0 = 6.8953e-04
Validation auc = 0.717840
Epoch 225
Validation auc = 0.713146
Epoch 226
Validation auc = 0.717840
Epoch 227
Validation auc = 0.723005
Epoch 228
Validation auc = 0.739437
Epoch 229
Loss = 1.6724e-01, PNorm = 25.9554, GNorm = 1.5311, lr_0 = 6.8364e-04
Validation auc = 0.746948
Epoch 230
Validation auc = 0.750235
Epoch 231
Validation auc = 0.750235
Epoch 232
Validation auc = 0.748826
Epoch 233
Validation auc = 0.744601
Epoch 234
Loss = 1.4761e-01, PNorm = 26.0215, GNorm = 1.5548, lr_0 = 6.7779e-04
Validation auc = 0.747418
Epoch 235
Validation auc = 0.748826
Epoch 236
Validation auc = 0.750704
Epoch 237
Validation auc = 0.753521
Epoch 238
Validation auc = 0.758216
Epoch 239
Loss = 1.4504e-01, PNorm = 26.0919, GNorm = 1.7485, lr_0 = 6.7200e-04
Validation auc = 0.760094
Epoch 240
Validation auc = 0.755399
Epoch 241
Validation auc = 0.742723
Epoch 242
Validation auc = 0.733803
Epoch 243
Validation auc = 0.721596
Epoch 244
Loss = 1.7469e-01, PNorm = 26.1604, GNorm = 2.1306, lr_0 = 6.6625e-04
Validation auc = 0.726291
Epoch 245
Validation auc = 0.730516
Epoch 246
Validation auc = 0.743192
Epoch 247
Validation auc = 0.748357
Epoch 248
Validation auc = 0.744131
Epoch 249
Loss = 1.1688e-01, PNorm = 26.2205, GNorm = 2.3988, lr_0 = 6.6056e-04
Validation auc = 0.733803
Epoch 250
Validation auc = 0.734272
Epoch 251
Validation auc = 0.738967
Epoch 252
Validation auc = 0.747418
Epoch 253
Validation auc = 0.751174
Epoch 254
Loss = 8.4854e-02, PNorm = 26.2833, GNorm = 1.3494, lr_0 = 6.5491e-04
Validation auc = 0.749296
Epoch 255
Validation auc = 0.743192
Epoch 256
Validation auc = 0.727700
Epoch 257
Validation auc = 0.718310
Epoch 258
Validation auc = 0.702347
Epoch 259
Loss = 1.3693e-01, PNorm = 26.3363, GNorm = 1.5990, lr_0 = 6.4931e-04
Validation auc = 0.705164
Epoch 260
Validation auc = 0.724883
Epoch 261
Validation auc = 0.736620
Epoch 262
Validation auc = 0.750235
Epoch 263
Validation auc = 0.762911
Epoch 264
Loss = 2.3171e-01, PNorm = 26.3927, GNorm = 2.9233, lr_0 = 6.4376e-04
Validation auc = 0.765728
Epoch 265
Validation auc = 0.761033
Epoch 266
Validation auc = 0.749765
Epoch 267
Validation auc = 0.738028
Epoch 268
Validation auc = 0.725822
Epoch 269
Loss = 1.3705e-01, PNorm = 26.4606, GNorm = 1.3434, lr_0 = 6.3826e-04
Validation auc = 0.732864
Epoch 270
Validation auc = 0.742723
Epoch 271
Validation auc = 0.756338
Epoch 272
Validation auc = 0.761033
Epoch 273
Validation auc = 0.762441
Epoch 274
Loss = 1.1997e-01, PNorm = 26.5360, GNorm = 1.3865, lr_0 = 6.3280e-04
Validation auc = 0.762911
Epoch 275
Validation auc = 0.755869
Epoch 276
Validation auc = 0.752582
Epoch 277
Validation auc = 0.742723
Epoch 278
Validation auc = 0.738967
Epoch 279
Loss = 1.3370e-01, PNorm = 26.6042, GNorm = 1.8535, lr_0 = 6.2739e-04
Validation auc = 0.735681
Epoch 280
Validation auc = 0.740376
Epoch 281
Validation auc = 0.741784
Epoch 282
Validation auc = 0.740845
Epoch 283
Validation auc = 0.741315
Epoch 284
Loss = 1.3683e-01, PNorm = 26.6785, GNorm = 1.2092, lr_0 = 6.2203e-04
Validation auc = 0.741784
Epoch 285
Validation auc = 0.743192
Epoch 286
Validation auc = 0.741784
Epoch 287
Validation auc = 0.743662
Epoch 288
Validation auc = 0.742254
Epoch 289
Loss = 6.8934e-02, PNorm = 26.7467, GNorm = 0.6080, lr_0 = 6.1671e-04
Validation auc = 0.738967
Epoch 290
Validation auc = 0.736150
Epoch 291
Validation auc = 0.733803
Epoch 292
Validation auc = 0.738967
Epoch 293
Validation auc = 0.740376
Epoch 294
Loss = 1.4959e-01, PNorm = 26.8120, GNorm = 2.0940, lr_0 = 6.1144e-04
Validation auc = 0.744131
Epoch 295
Validation auc = 0.749296
Epoch 296
Validation auc = 0.751643
Epoch 297
Validation auc = 0.755869
Epoch 298
Validation auc = 0.756808
Epoch 299
Loss = 1.8082e-01, PNorm = 26.8651, GNorm = 1.4816, lr_0 = 6.0621e-04
Validation auc = 0.752582
Model 0 best validation auc = 0.774178 on epoch 132
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.947020
Ensemble test auc = 0.947020
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 362,401
Moving model to cuda
Epoch 0
Validation auc = 0.563380
Epoch 1
Validation auc = 0.729577
Epoch 2
Validation auc = 0.740845
Epoch 3
Validation auc = 0.745070
Epoch 4
Loss = 5.2025e-01, PNorm = 21.9945, GNorm = 2.6586, lr_0 = 6.5000e-04
Validation auc = 0.747418
Epoch 5
Validation auc = 0.750704
Epoch 6
Validation auc = 0.756338
Epoch 7
Validation auc = 0.751643
Epoch 8
Validation auc = 0.752582
Epoch 9
Loss = 5.1305e-01, PNorm = 22.0581, GNorm = 4.7615, lr_0 = 9.9743e-04
Validation auc = 0.728169
Epoch 10
Validation auc = 0.705634
Epoch 11
Validation auc = 0.699061
Epoch 12
Validation auc = 0.700469
Epoch 13
Validation auc = 0.698122
Epoch 14
Loss = 4.4189e-01, PNorm = 22.1461, GNorm = 2.9480, lr_0 = 9.8890e-04
Validation auc = 0.705164
Epoch 15
Validation auc = 0.703286
Epoch 16
Validation auc = 0.701408
Epoch 17
Validation auc = 0.697653
Epoch 18
Validation auc = 0.678873
Epoch 19
Loss = 4.1498e-01, PNorm = 22.2378, GNorm = 4.2279, lr_0 = 9.8045e-04
Validation auc = 0.676995
Epoch 20
Validation auc = 0.705164
Epoch 21
Validation auc = 0.746009
Epoch 22
Validation auc = 0.748357
Epoch 23
Validation auc = 0.746009
Epoch 24
Loss = 3.6161e-01, PNorm = 22.3325, GNorm = 3.9805, lr_0 = 9.7207e-04
Validation auc = 0.724413
Epoch 25
Validation auc = 0.685915
Epoch 26
Validation auc = 0.659155
Epoch 27
Validation auc = 0.637089
Epoch 28
Validation auc = 0.639906
Epoch 29
Loss = 3.7592e-01, PNorm = 22.4285, GNorm = 2.3123, lr_0 = 9.6376e-04
Validation auc = 0.657277
Epoch 30
Validation auc = 0.684977
Epoch 31
Validation auc = 0.709859
Epoch 32
Validation auc = 0.717840
Epoch 33
Validation auc = 0.711268
Epoch 34
Loss = 2.8675e-01, PNorm = 22.5224, GNorm = 2.1891, lr_0 = 9.5552e-04
Validation auc = 0.699061
Epoch 35
Validation auc = 0.689671
Epoch 36
Validation auc = 0.687793
Epoch 37
Validation auc = 0.700469
Epoch 38
Validation auc = 0.707042
Epoch 39
Loss = 3.3097e-01, PNorm = 22.6125, GNorm = 2.0065, lr_0 = 9.4735e-04
Validation auc = 0.705164
Epoch 40
Validation auc = 0.701408
Epoch 41
Validation auc = 0.687793
Epoch 42
Validation auc = 0.674648
Epoch 43
Validation auc = 0.670892
Epoch 44
Loss = 3.0142e-01, PNorm = 22.7051, GNorm = 1.6129, lr_0 = 9.3925e-04
Validation auc = 0.682629
Epoch 45
Validation auc = 0.701408
Epoch 46
Validation auc = 0.714554
Epoch 47
Validation auc = 0.707512
Epoch 48
Validation auc = 0.676995
Epoch 49
Loss = 3.0509e-01, PNorm = 22.7984, GNorm = 1.1443, lr_0 = 9.3122e-04
Validation auc = 0.662441
Epoch 50
Validation auc = 0.650235
Epoch 51
Validation auc = 0.650704
Epoch 52
Validation auc = 0.661502
Epoch 53
Validation auc = 0.676526
Epoch 54
Loss = 3.0052e-01, PNorm = 22.8900, GNorm = 2.0959, lr_0 = 9.2326e-04
Validation auc = 0.685915
Epoch 55
Validation auc = 0.699061
Epoch 56
Validation auc = 0.698592
Epoch 57
Validation auc = 0.705164
Epoch 58
Validation auc = 0.713615
Epoch 59
Loss = 2.5784e-01, PNorm = 22.9838, GNorm = 2.3848, lr_0 = 9.1537e-04
Validation auc = 0.727230
Epoch 60
Validation auc = 0.726291
Epoch 61
Validation auc = 0.727230
Epoch 62
Validation auc = 0.715962
Epoch 63
Validation auc = 0.706573
Epoch 64
Loss = 1.8687e-01, PNorm = 23.0856, GNorm = 1.0421, lr_0 = 9.0754e-04
Validation auc = 0.691549
Epoch 65
Validation auc = 0.692958
Epoch 66
Validation auc = 0.694836
Epoch 67
Validation auc = 0.694836
Epoch 68
Validation auc = 0.697653
Epoch 69
Loss = 2.5339e-01, PNorm = 23.1884, GNorm = 1.6973, lr_0 = 8.9978e-04
Validation auc = 0.713615
Epoch 70
Validation auc = 0.717371
Epoch 71
Validation auc = 0.722535
Epoch 72
Validation auc = 0.742254
Epoch 73
Validation auc = 0.747887
Epoch 74
Loss = 2.4942e-01, PNorm = 23.2941, GNorm = 1.7335, lr_0 = 8.9209e-04
Validation auc = 0.742723
Epoch 75
Validation auc = 0.733333
Epoch 76
Validation auc = 0.722535
Epoch 77
Validation auc = 0.697183
Epoch 78
Validation auc = 0.690610
Epoch 79
Loss = 1.7041e-01, PNorm = 23.3964, GNorm = 1.0805, lr_0 = 8.8447e-04
Validation auc = 0.697653
Epoch 80
Validation auc = 0.700469
Epoch 81
Validation auc = 0.710798
Epoch 82
Validation auc = 0.713615
Epoch 83
Validation auc = 0.716901
Epoch 84
Loss = 1.0910e-01, PNorm = 23.4997, GNorm = 1.1207, lr_0 = 8.7691e-04
Validation auc = 0.728169
Epoch 85
Validation auc = 0.722066
Epoch 86
Validation auc = 0.711268
Epoch 87
Validation auc = 0.692958
Epoch 88
Validation auc = 0.683099
Epoch 89
Loss = 3.0781e-01, PNorm = 23.5901, GNorm = 1.8695, lr_0 = 8.6941e-04
Validation auc = 0.687793
Epoch 90
Validation auc = 0.700000
Epoch 91
Validation auc = 0.704225
Epoch 92
Validation auc = 0.707512
Epoch 93
Validation auc = 0.708920
Epoch 94
Loss = 2.6088e-01, PNorm = 23.6821, GNorm = 1.3737, lr_0 = 8.6198e-04
Validation auc = 0.703286
Epoch 95
Validation auc = 0.700939
Epoch 96
Validation auc = 0.710329
Epoch 97
Validation auc = 0.717840
Epoch 98
Validation auc = 0.741315
Epoch 99
Loss = 1.7517e-01, PNorm = 23.7790, GNorm = 1.3179, lr_0 = 8.5461e-04
Validation auc = 0.763850
Epoch 100
Validation auc = 0.764319
Epoch 101
Validation auc = 0.765728
Epoch 102
Validation auc = 0.758685
Epoch 103
Validation auc = 0.737559
Epoch 104
Loss = 1.8336e-01, PNorm = 23.8708, GNorm = 2.3628, lr_0 = 8.4730e-04
Validation auc = 0.721127
Epoch 105
Validation auc = 0.713615
Epoch 106
Validation auc = 0.707981
Epoch 107
Validation auc = 0.709390
Epoch 108
Validation auc = 0.716901
Epoch 109
Loss = 1.4313e-01, PNorm = 23.9696, GNorm = 2.3849, lr_0 = 8.4006e-04
Validation auc = 0.728169
Epoch 110
Validation auc = 0.725822
Epoch 111
Validation auc = 0.718310
Epoch 112
Validation auc = 0.702347
Epoch 113
Validation auc = 0.685446
Epoch 114
Loss = 2.0450e-01, PNorm = 24.0635, GNorm = 2.2195, lr_0 = 8.3288e-04
Validation auc = 0.692019
Epoch 115
Validation auc = 0.699061
Epoch 116
Validation auc = 0.713146
Epoch 117
Validation auc = 0.715493
Epoch 118
Validation auc = 0.722535
Epoch 119
Loss = 2.2327e-01, PNorm = 24.1542, GNorm = 2.0911, lr_0 = 8.2576e-04
Validation auc = 0.721596
Epoch 120
Validation auc = 0.718310
Epoch 121
Validation auc = 0.711268
Epoch 122
Validation auc = 0.698592
Epoch 123
Validation auc = 0.686854
Epoch 124
Loss = 2.0175e-01, PNorm = 24.2550, GNorm = 2.9115, lr_0 = 8.1870e-04
Validation auc = 0.686854
Epoch 125
Validation auc = 0.695775
Epoch 126
Validation auc = 0.705634
Epoch 127
Validation auc = 0.714554
Epoch 128
Validation auc = 0.704695
Epoch 129
Loss = 2.4854e-01, PNorm = 24.3575, GNorm = 1.5093, lr_0 = 8.1170e-04
Validation auc = 0.694366
Epoch 130
Validation auc = 0.688732
Epoch 131
Validation auc = 0.690610
Epoch 132
Validation auc = 0.704695
Epoch 133
Validation auc = 0.715493
Epoch 134
Loss = 1.8551e-01, PNorm = 24.4565, GNorm = 1.9472, lr_0 = 8.0476e-04
Validation auc = 0.717840
Epoch 135
Validation auc = 0.726291
Epoch 136
Validation auc = 0.728169
Epoch 137
Validation auc = 0.720657
Epoch 138
Validation auc = 0.722535
Epoch 139
Loss = 1.3824e-01, PNorm = 24.5522, GNorm = 1.3234, lr_0 = 7.9788e-04
Validation auc = 0.726291
Epoch 140
Validation auc = 0.726761
Epoch 141
Validation auc = 0.732394
Epoch 142
Validation auc = 0.728638
Epoch 143
Validation auc = 0.726761
Epoch 144
Loss = 2.4184e-01, PNorm = 24.6366, GNorm = 2.4891, lr_0 = 7.9106e-04
Validation auc = 0.727230
Epoch 145
Validation auc = 0.727230
Epoch 146
Validation auc = 0.731455
Epoch 147
Validation auc = 0.734742
Epoch 148
Validation auc = 0.726761
Epoch 149
Loss = 1.9205e-01, PNorm = 24.7303, GNorm = 2.2132, lr_0 = 7.8430e-04
Validation auc = 0.705164
Epoch 150
Validation auc = 0.704695
Epoch 151
Validation auc = 0.705164
Epoch 152
Validation auc = 0.706573
Epoch 153
Validation auc = 0.707981
Epoch 154
Loss = 1.1435e-01, PNorm = 24.8210, GNorm = 1.0355, lr_0 = 7.7759e-04
Validation auc = 0.714085
Epoch 155
Validation auc = 0.723944
Epoch 156
Validation auc = 0.730986
Epoch 157
Validation auc = 0.741315
Epoch 158
Validation auc = 0.742254
Epoch 159
Loss = 1.0887e-01, PNorm = 24.9062, GNorm = 0.8207, lr_0 = 7.7095e-04
Validation auc = 0.740376
Epoch 160
Validation auc = 0.742723
Epoch 161
Validation auc = 0.741784
Epoch 162
Validation auc = 0.737559
Epoch 163
Validation auc = 0.738967
Epoch 164
Loss = 2.5526e-01, PNorm = 24.9927, GNorm = 2.0191, lr_0 = 7.6436e-04
Validation auc = 0.747887
Epoch 165
Validation auc = 0.751643
Epoch 166
Validation auc = 0.752582
Epoch 167
Validation auc = 0.742723
Epoch 168
Validation auc = 0.738967
Epoch 169
Loss = 9.6629e-02, PNorm = 25.0875, GNorm = 0.9337, lr_0 = 7.5782e-04
Validation auc = 0.731455
Epoch 170
Validation auc = 0.731925
Epoch 171
Validation auc = 0.733803
Epoch 172
Validation auc = 0.734742
Epoch 173
Validation auc = 0.732864
Epoch 174
Loss = 2.1554e-01, PNorm = 25.1743, GNorm = 1.6138, lr_0 = 7.5134e-04
Validation auc = 0.733803
Epoch 175
Validation auc = 0.727700
Epoch 176
Validation auc = 0.724413
Epoch 177
Validation auc = 0.723944
Epoch 178
Validation auc = 0.727700
Epoch 179
Loss = 2.2627e-01, PNorm = 25.2590, GNorm = 2.6139, lr_0 = 7.4492e-04
Validation auc = 0.727700
Epoch 180
Validation auc = 0.740376
Epoch 181
Validation auc = 0.752113
Epoch 182
Validation auc = 0.749296
Epoch 183
Validation auc = 0.746009
Epoch 184
Loss = 1.5659e-01, PNorm = 25.3541, GNorm = 1.1890, lr_0 = 7.3855e-04
Validation auc = 0.739906
Epoch 185
Validation auc = 0.739437
Epoch 186
Validation auc = 0.747887
Epoch 187
Validation auc = 0.755869
Epoch 188
Validation auc = 0.753521
Epoch 189
Loss = 2.3552e-01, PNorm = 25.4440, GNorm = 2.9783, lr_0 = 7.3224e-04
Validation auc = 0.747887
Epoch 190
Validation auc = 0.738028
Epoch 191
Validation auc = 0.736620
Epoch 192
Validation auc = 0.735681
Epoch 193
Validation auc = 0.735211
Epoch 194
Loss = 1.7552e-01, PNorm = 25.5234, GNorm = 1.6056, lr_0 = 7.2598e-04
Validation auc = 0.734742
Epoch 195
Validation auc = 0.739906
Epoch 196
Validation auc = 0.730047
Epoch 197
Validation auc = 0.726761
Epoch 198
Validation auc = 0.722535
Epoch 199
Loss = 1.6146e-01, PNorm = 25.5984, GNorm = 2.1547, lr_0 = 7.1977e-04
Validation auc = 0.725822
Epoch 200
Validation auc = 0.728169
Epoch 201
Validation auc = 0.724883
Epoch 202
Validation auc = 0.723005
Epoch 203
Validation auc = 0.731455
Epoch 204
Loss = 1.6466e-01, PNorm = 25.6742, GNorm = 1.9957, lr_0 = 7.1362e-04
Validation auc = 0.755399
Epoch 205
Validation auc = 0.768075
Epoch 206
Validation auc = 0.785915
Epoch 207
Validation auc = 0.780751
Epoch 208
Validation auc = 0.769953
Epoch 209
Loss = 1.4954e-01, PNorm = 25.7583, GNorm = 1.1592, lr_0 = 7.0752e-04
Validation auc = 0.749765
Epoch 210
Validation auc = 0.736150
Epoch 211
Validation auc = 0.730516
Epoch 212
Validation auc = 0.726761
Epoch 213
Validation auc = 0.727700
Epoch 214
Loss = 5.5711e-02, PNorm = 25.8358, GNorm = 1.3969, lr_0 = 7.0147e-04
Validation auc = 0.731925
Epoch 215
Validation auc = 0.739906
Epoch 216
Validation auc = 0.745070
Epoch 217
Validation auc = 0.752582
Epoch 218
Validation auc = 0.753521
Epoch 219
Loss = 2.1373e-01, PNorm = 25.9081, GNorm = 3.1916, lr_0 = 6.9548e-04
Validation auc = 0.737089
Epoch 220
Validation auc = 0.730047
Epoch 221
Validation auc = 0.723944
Epoch 222
Validation auc = 0.730986
Epoch 223
Validation auc = 0.744131
Epoch 224
Loss = 1.1779e-01, PNorm = 25.9836, GNorm = 1.0241, lr_0 = 6.8953e-04
Validation auc = 0.743192
Epoch 225
Validation auc = 0.733803
Epoch 226
Validation auc = 0.738498
Epoch 227
Validation auc = 0.746009
Epoch 228
Validation auc = 0.746479
Epoch 229
Loss = 7.8242e-02, PNorm = 26.0597, GNorm = 0.7388, lr_0 = 6.8364e-04
Validation auc = 0.747418
Epoch 230
Validation auc = 0.746948
Epoch 231
Validation auc = 0.754930
Epoch 232
Validation auc = 0.762911
Epoch 233
Validation auc = 0.765258
Epoch 234
Loss = 1.3555e-01, PNorm = 26.1319, GNorm = 1.3520, lr_0 = 6.7779e-04
Validation auc = 0.754930
Epoch 235
Validation auc = 0.754930
Epoch 236
Validation auc = 0.746948
Epoch 237
Validation auc = 0.733803
Epoch 238
Validation auc = 0.721127
Epoch 239
Loss = 1.6135e-01, PNorm = 26.1978, GNorm = 1.8610, lr_0 = 6.7200e-04
Validation auc = 0.712676
Epoch 240
Validation auc = 0.714554
Epoch 241
Validation auc = 0.723474
Epoch 242
Validation auc = 0.735681
Epoch 243
Validation auc = 0.746948
Epoch 244
Loss = 2.2766e-01, PNorm = 26.2600, GNorm = 4.4424, lr_0 = 6.6625e-04
Validation auc = 0.756338
Epoch 245
Validation auc = 0.755869
Epoch 246
Validation auc = 0.741315
Epoch 247
Validation auc = 0.726291
Epoch 248
Validation auc = 0.715962
Epoch 249
Loss = 8.2645e-02, PNorm = 26.3495, GNorm = 1.0185, lr_0 = 6.6056e-04
Validation auc = 0.713615
Epoch 250
Validation auc = 0.720188
Epoch 251
Validation auc = 0.729108
Epoch 252
Validation auc = 0.746948
Epoch 253
Validation auc = 0.752582
Epoch 254
Loss = 1.4207e-01, PNorm = 26.4272, GNorm = 1.3602, lr_0 = 6.5491e-04
Validation auc = 0.753991
Epoch 255
Validation auc = 0.745540
Epoch 256
Validation auc = 0.741315
Epoch 257
Validation auc = 0.733803
Epoch 258
Validation auc = 0.731455
Epoch 259
Loss = 1.3660e-01, PNorm = 26.4983, GNorm = 1.4589, lr_0 = 6.4931e-04
Validation auc = 0.721596
Epoch 260
Validation auc = 0.711268
Epoch 261
Validation auc = 0.715962
Epoch 262
Validation auc = 0.724883
Epoch 263
Validation auc = 0.733333
Epoch 264
Loss = 1.6078e-01, PNorm = 26.5699, GNorm = 1.1869, lr_0 = 6.4376e-04
Validation auc = 0.741784
Epoch 265
Validation auc = 0.744131
Epoch 266
Validation auc = 0.746948
Epoch 267
Validation auc = 0.746009
Epoch 268
Validation auc = 0.738498
Epoch 269
Loss = 7.1397e-02, PNorm = 26.6468, GNorm = 0.7450, lr_0 = 6.3826e-04
Validation auc = 0.734272
Epoch 270
Validation auc = 0.737089
Epoch 271
Validation auc = 0.738498
Epoch 272
Validation auc = 0.736150
Epoch 273
Validation auc = 0.738028
Epoch 274
Loss = 1.2467e-01, PNorm = 26.7126, GNorm = 1.4405, lr_0 = 6.3280e-04
Validation auc = 0.746948
Epoch 275
Validation auc = 0.745540
Epoch 276
Validation auc = 0.744601
Epoch 277
Validation auc = 0.746948
Epoch 278
Validation auc = 0.749765
Epoch 279
Loss = 8.3883e-02, PNorm = 26.7791, GNorm = 1.0258, lr_0 = 6.2739e-04
Validation auc = 0.755399
Epoch 280
Validation auc = 0.759624
Epoch 281
Validation auc = 0.762911
Epoch 282
Validation auc = 0.760094
Epoch 283
Validation auc = 0.758685
Epoch 284
Loss = 1.1819e-01, PNorm = 26.8370, GNorm = 1.8837, lr_0 = 6.2203e-04
Validation auc = 0.750235
Epoch 285
Validation auc = 0.746009
Epoch 286
Validation auc = 0.746948
Epoch 287
Validation auc = 0.745540
Epoch 288
Validation auc = 0.744601
Epoch 289
Loss = 1.3757e-01, PNorm = 26.8874, GNorm = 1.5305, lr_0 = 6.1671e-04
Validation auc = 0.738967
Epoch 290
Validation auc = 0.730516
Epoch 291
Validation auc = 0.731455
Epoch 292
Validation auc = 0.732864
Epoch 293
Validation auc = 0.725352
Epoch 294
Loss = 1.8267e-01, PNorm = 26.9450, GNorm = 2.8872, lr_0 = 6.1144e-04
Validation auc = 0.719718
Epoch 295
Validation auc = 0.716901
Epoch 296
Validation auc = 0.712676
Epoch 297
Validation auc = 0.718310
Epoch 298
Validation auc = 0.726761
Epoch 299
Loss = 1.1647e-01, PNorm = 27.0206, GNorm = 1.6969, lr_0 = 6.0621e-04
Validation auc = 0.734742
Model 0 best validation auc = 0.785915 on epoch 206
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.935581
Ensemble test auc = 0.935581
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 362,401
Moving model to cuda
Epoch 0
Validation auc = 0.589202
Epoch 1
Validation auc = 0.728638
Epoch 2
Validation auc = 0.743192
Epoch 3
Validation auc = 0.770892
Epoch 4
Loss = 6.6929e-01, PNorm = 21.9934, GNorm = 2.9365, lr_0 = 6.5000e-04
Validation auc = 0.787324
Epoch 5
Validation auc = 0.792019
Epoch 6
Validation auc = 0.759155
Epoch 7
Validation auc = 0.700939
Epoch 8
Validation auc = 0.673709
Epoch 9
Loss = 6.0319e-01, PNorm = 22.0582, GNorm = 3.5118, lr_0 = 9.9743e-04
Validation auc = 0.677934
Epoch 10
Validation auc = 0.674178
Epoch 11
Validation auc = 0.682629
Epoch 12
Validation auc = 0.711268
Epoch 13
Validation auc = 0.729577
Epoch 14
Loss = 4.3263e-01, PNorm = 22.1481, GNorm = 5.2772, lr_0 = 9.8890e-04
Validation auc = 0.746948
Epoch 15
Validation auc = 0.746479
Epoch 16
Validation auc = 0.729577
Epoch 17
Validation auc = 0.711268
Epoch 18
Validation auc = 0.696714
Epoch 19
Loss = 3.2186e-01, PNorm = 22.2427, GNorm = 2.7947, lr_0 = 9.8045e-04
Validation auc = 0.652113
Epoch 20
Validation auc = 0.686385
Epoch 21
Validation auc = 0.700000
Epoch 22
Validation auc = 0.711268
Epoch 23
Validation auc = 0.725352
Epoch 24
Loss = 3.5714e-01, PNorm = 22.3331, GNorm = 3.2750, lr_0 = 9.7207e-04
Validation auc = 0.739437
Epoch 25
Validation auc = 0.737089
Epoch 26
Validation auc = 0.732394
Epoch 27
Validation auc = 0.723005
Epoch 28
Validation auc = 0.697653
Epoch 29
Loss = 4.7110e-01, PNorm = 22.4332, GNorm = 2.7648, lr_0 = 9.6376e-04
Validation auc = 0.669484
Epoch 30
Validation auc = 0.672770
Epoch 31
Validation auc = 0.679343
Epoch 32
Validation auc = 0.709390
Epoch 33
Validation auc = 0.732394
Epoch 34
Loss = 3.1932e-01, PNorm = 22.5260, GNorm = 2.9263, lr_0 = 9.5552e-04
Validation auc = 0.746948
Epoch 35
Validation auc = 0.751174
Epoch 36
Validation auc = 0.737559
Epoch 37
Validation auc = 0.725822
Epoch 38
Validation auc = 0.718310
Epoch 39
Loss = 3.9071e-01, PNorm = 22.6184, GNorm = 3.5336, lr_0 = 9.4735e-04
Validation auc = 0.716901
Epoch 40
Validation auc = 0.709390
Epoch 41
Validation auc = 0.711268
Epoch 42
Validation auc = 0.719249
Epoch 43
Validation auc = 0.727230
Epoch 44
Loss = 3.4361e-01, PNorm = 22.6940, GNorm = 3.1461, lr_0 = 9.3925e-04
Validation auc = 0.720657
Epoch 45
Validation auc = 0.717371
Epoch 46
Validation auc = 0.702817
Epoch 47
Validation auc = 0.706103
Epoch 48
Validation auc = 0.719249
Epoch 49
Loss = 2.6318e-01, PNorm = 22.7761, GNorm = 1.8805, lr_0 = 9.3122e-04
Validation auc = 0.728638
Epoch 50
Validation auc = 0.735211
Epoch 51
Validation auc = 0.725352
Epoch 52
Validation auc = 0.715962
Epoch 53
Validation auc = 0.700939
Epoch 54
Loss = 2.1101e-01, PNorm = 22.8629, GNorm = 2.2153, lr_0 = 9.2326e-04
Validation auc = 0.684977
Epoch 55
Validation auc = 0.670423
Epoch 56
Validation auc = 0.684977
Epoch 57
Validation auc = 0.718310
Epoch 58
Validation auc = 0.731925
Epoch 59
Loss = 3.7985e-01, PNorm = 22.9535, GNorm = 2.6565, lr_0 = 9.1537e-04
Validation auc = 0.732394
Epoch 60
Validation auc = 0.719718
Epoch 61
Validation auc = 0.704225
Epoch 62
Validation auc = 0.688732
Epoch 63
Validation auc = 0.700000
Epoch 64
Loss = 2.5837e-01, PNorm = 23.0428, GNorm = 2.2096, lr_0 = 9.0754e-04
Validation auc = 0.721127
Epoch 65
Validation auc = 0.733803
Epoch 66
Validation auc = 0.734742
Epoch 67
Validation auc = 0.720657
Epoch 68
Validation auc = 0.704695
Epoch 69
Loss = 2.0540e-01, PNorm = 23.1381, GNorm = 1.0958, lr_0 = 8.9978e-04
Validation auc = 0.700469
Epoch 70
Validation auc = 0.685915
Epoch 71
Validation auc = 0.676995
Epoch 72
Validation auc = 0.674178
Epoch 73
Validation auc = 0.675587
Epoch 74
Loss = 1.6992e-01, PNorm = 23.2308, GNorm = 1.1346, lr_0 = 8.9209e-04
Validation auc = 0.691549
Epoch 75
Validation auc = 0.707981
Epoch 76
Validation auc = 0.723474
Epoch 77
Validation auc = 0.735211
Epoch 78
Validation auc = 0.738028
Epoch 79
Loss = 3.4244e-01, PNorm = 23.3186, GNorm = 2.6708, lr_0 = 8.8447e-04
Validation auc = 0.721127
Epoch 80
Validation auc = 0.708451
Epoch 81
Validation auc = 0.694836
Epoch 82
Validation auc = 0.701878
Epoch 83
Validation auc = 0.717371
Epoch 84
Loss = 2.7296e-01, PNorm = 23.3954, GNorm = 2.3515, lr_0 = 8.7691e-04
Validation auc = 0.719249
Epoch 85
Validation auc = 0.713146
Epoch 86
Validation auc = 0.702817
Epoch 87
Validation auc = 0.694366
Epoch 88
Validation auc = 0.697183
Epoch 89
Loss = 2.4414e-01, PNorm = 23.4847, GNorm = 2.2626, lr_0 = 8.6941e-04
Validation auc = 0.699531
Epoch 90
Validation auc = 0.703756
Epoch 91
Validation auc = 0.708451
Epoch 92
Validation auc = 0.719718
Epoch 93
Validation auc = 0.734742
Epoch 94
Loss = 2.0604e-01, PNorm = 23.5764, GNorm = 1.1663, lr_0 = 8.6198e-04
Validation auc = 0.741315
Epoch 95
Validation auc = 0.745070
Epoch 96
Validation auc = 0.742723
Epoch 97
Validation auc = 0.729577
Epoch 98
Validation auc = 0.714085
Epoch 99
Loss = 2.5273e-01, PNorm = 23.6686, GNorm = 3.6103, lr_0 = 8.5461e-04
Validation auc = 0.696714
Epoch 100
Validation auc = 0.696714
Epoch 101
Validation auc = 0.692958
Epoch 102
Validation auc = 0.694366
Epoch 103
Validation auc = 0.714085
Epoch 104
Loss = 1.8929e-01, PNorm = 23.7584, GNorm = 1.6737, lr_0 = 8.4730e-04
Validation auc = 0.725822
Epoch 105
Validation auc = 0.722535
Epoch 106
Validation auc = 0.717840
Epoch 107
Validation auc = 0.709859
Epoch 108
Validation auc = 0.709859
Epoch 109
Loss = 2.8156e-01, PNorm = 23.8492, GNorm = 2.6652, lr_0 = 8.4006e-04
Validation auc = 0.715023
Epoch 110
Validation auc = 0.718310
Epoch 111
Validation auc = 0.710329
Epoch 112
Validation auc = 0.697183
Epoch 113
Validation auc = 0.684977
Epoch 114
Loss = 1.7163e-01, PNorm = 23.9250, GNorm = 1.6565, lr_0 = 8.3288e-04
Validation auc = 0.672770
Epoch 115
Validation auc = 0.688263
Epoch 116
Validation auc = 0.710329
Epoch 117
Validation auc = 0.723944
Epoch 118
Validation auc = 0.731925
Epoch 119
Loss = 2.0970e-01, PNorm = 24.0029, GNorm = 2.0155, lr_0 = 8.2576e-04
Validation auc = 0.732864
Epoch 120
Validation auc = 0.732864
Epoch 121
Validation auc = 0.727700
Epoch 122
Validation auc = 0.727230
Epoch 123
Validation auc = 0.716432
Epoch 124
Loss = 1.8019e-01, PNorm = 24.0910, GNorm = 1.2560, lr_0 = 8.1870e-04
Validation auc = 0.710329
Epoch 125
Validation auc = 0.710329
Epoch 126
Validation auc = 0.706573
Epoch 127
Validation auc = 0.702347
Epoch 128
Validation auc = 0.706573
Epoch 129
Loss = 1.3286e-01, PNorm = 24.1810, GNorm = 1.2121, lr_0 = 8.1170e-04
Validation auc = 0.710329
Epoch 130
Validation auc = 0.712207
Epoch 131
Validation auc = 0.717371
Epoch 132
Validation auc = 0.718779
Epoch 133
Validation auc = 0.721596
Epoch 134
Loss = 1.3008e-01, PNorm = 24.2692, GNorm = 1.2638, lr_0 = 8.0476e-04
Validation auc = 0.726761
Epoch 135
Validation auc = 0.723005
Epoch 136
Validation auc = 0.720188
Epoch 137
Validation auc = 0.711737
Epoch 138
Validation auc = 0.713615
Epoch 139
Loss = 1.8780e-01, PNorm = 24.3668, GNorm = 1.0253, lr_0 = 7.9788e-04
Validation auc = 0.715962
Epoch 140
Validation auc = 0.714085
Epoch 141
Validation auc = 0.713146
Epoch 142
Validation auc = 0.725352
Epoch 143
Validation auc = 0.734742
Epoch 144
Loss = 2.8025e-01, PNorm = 24.4611, GNorm = 1.6832, lr_0 = 7.9106e-04
Validation auc = 0.722066
Epoch 145
Validation auc = 0.713615
Epoch 146
Validation auc = 0.726291
Epoch 147
Validation auc = 0.751174
Epoch 148
Validation auc = 0.769014
Epoch 149
Loss = 2.0100e-01, PNorm = 24.5548, GNorm = 0.9606, lr_0 = 7.8430e-04
Validation auc = 0.775587
Epoch 150
Validation auc = 0.776526
Epoch 151
Validation auc = 0.766197
Epoch 152
Validation auc = 0.757277
Epoch 153
Validation auc = 0.744131
Epoch 154
Loss = 1.6652e-01, PNorm = 24.6435, GNorm = 2.7131, lr_0 = 7.7759e-04
Validation auc = 0.727230
Epoch 155
Validation auc = 0.704695
Epoch 156
Validation auc = 0.693427
Epoch 157
Validation auc = 0.701878
Epoch 158
Validation auc = 0.716901
Epoch 159
Loss = 2.0705e-01, PNorm = 24.7368, GNorm = 1.7390, lr_0 = 7.7095e-04
Validation auc = 0.737559
Epoch 160
Validation auc = 0.742723
Epoch 161
Validation auc = 0.744601
Epoch 162
Validation auc = 0.745070
Epoch 163
Validation auc = 0.739906
Epoch 164
Loss = 1.6538e-01, PNorm = 24.8232, GNorm = 0.8099, lr_0 = 7.6436e-04
Validation auc = 0.725822
Epoch 165
Validation auc = 0.720188
Epoch 166
Validation auc = 0.730986
Epoch 167
Validation auc = 0.738028
Epoch 168
Validation auc = 0.752582
Epoch 169
Loss = 1.7546e-01, PNorm = 24.9097, GNorm = 1.8941, lr_0 = 7.5782e-04
Validation auc = 0.761033
Epoch 170
Validation auc = 0.758685
Epoch 171
Validation auc = 0.759155
Epoch 172
Validation auc = 0.757277
Epoch 173
Validation auc = 0.747418
Epoch 174
Loss = 1.8268e-01, PNorm = 24.9949, GNorm = 2.0717, lr_0 = 7.5134e-04
Validation auc = 0.744131
Epoch 175
Validation auc = 0.737559
Epoch 176
Validation auc = 0.737089
Epoch 177
Validation auc = 0.744601
Epoch 178
Validation auc = 0.743662
Epoch 179
Loss = 1.7088e-01, PNorm = 25.0778, GNorm = 1.5586, lr_0 = 7.4492e-04
Validation auc = 0.739437
Epoch 180
Validation auc = 0.746948
Epoch 181
Validation auc = 0.750704
Epoch 182
Validation auc = 0.752113
Epoch 183
Validation auc = 0.752582
Epoch 184
Loss = 1.2530e-01, PNorm = 25.1616, GNorm = 1.0712, lr_0 = 7.3855e-04
Validation auc = 0.756338
Epoch 185
Validation auc = 0.751643
Epoch 186
Validation auc = 0.744131
Epoch 187
Validation auc = 0.740845
Epoch 188
Validation auc = 0.749296
Epoch 189
Loss = 1.1122e-01, PNorm = 25.2423, GNorm = 0.7466, lr_0 = 7.3224e-04
Validation auc = 0.751643
Epoch 190
Validation auc = 0.751174
Epoch 191
Validation auc = 0.750704
Epoch 192
Validation auc = 0.731925
Epoch 193
Validation auc = 0.732864
Epoch 194
Loss = 1.2449e-01, PNorm = 25.3290, GNorm = 1.1897, lr_0 = 7.2598e-04
Validation auc = 0.733803
Epoch 195
Validation auc = 0.736150
Epoch 196
Validation auc = 0.746009
Epoch 197
Validation auc = 0.753991
Epoch 198
Validation auc = 0.762441
Epoch 199
Loss = 1.3277e-01, PNorm = 25.4111, GNorm = 1.1155, lr_0 = 7.1977e-04
Validation auc = 0.755869
Epoch 200
Validation auc = 0.746479
Epoch 201
Validation auc = 0.743192
Epoch 202
Validation auc = 0.736150
Epoch 203
Validation auc = 0.731455
Epoch 204
Loss = 1.5084e-01, PNorm = 25.4881, GNorm = 2.2458, lr_0 = 7.1362e-04
Validation auc = 0.738498
Epoch 205
Validation auc = 0.751643
Epoch 206
Validation auc = 0.744601
Epoch 207
Validation auc = 0.736620
Epoch 208
Validation auc = 0.741784
Epoch 209
Loss = 8.3516e-02, PNorm = 25.5643, GNorm = 1.6858, lr_0 = 7.0752e-04
Validation auc = 0.744131
Epoch 210
Validation auc = 0.751643
Epoch 211
Validation auc = 0.756808
Epoch 212
Validation auc = 0.759155
Epoch 213
Validation auc = 0.752582
Epoch 214
Loss = 1.4732e-01, PNorm = 25.6408, GNorm = 2.2449, lr_0 = 7.0147e-04
Validation auc = 0.755869
Epoch 215
Validation auc = 0.740376
Epoch 216
Validation auc = 0.731925
Epoch 217
Validation auc = 0.732394
Epoch 218
Validation auc = 0.730986
Epoch 219
Loss = 1.2567e-01, PNorm = 25.7243, GNorm = 1.3653, lr_0 = 6.9548e-04
Validation auc = 0.732864
Epoch 220
Validation auc = 0.738967
Epoch 221
Validation auc = 0.740845
Epoch 222
Validation auc = 0.735211
Epoch 223
Validation auc = 0.727230
Epoch 224
Loss = 1.1112e-01, PNorm = 25.8062, GNorm = 1.4680, lr_0 = 6.8953e-04
Validation auc = 0.725352
Epoch 225
Validation auc = 0.706573
Epoch 226
Validation auc = 0.702347
Epoch 227
Validation auc = 0.710798
Epoch 228
Validation auc = 0.727230
Epoch 229
Loss = 9.7527e-02, PNorm = 25.8732, GNorm = 1.0744, lr_0 = 6.8364e-04
Validation auc = 0.744131
Epoch 230
Validation auc = 0.755869
Epoch 231
Validation auc = 0.753521
Epoch 232
Validation auc = 0.745070
Epoch 233
Validation auc = 0.740845
Epoch 234
Loss = 1.0581e-01, PNorm = 25.9369, GNorm = 1.3830, lr_0 = 6.7779e-04
Validation auc = 0.746479
Epoch 235
Validation auc = 0.754930
Epoch 236
Validation auc = 0.758685
Epoch 237
Validation auc = 0.754460
Epoch 238
Validation auc = 0.743662
Epoch 239
Loss = 1.7290e-01, PNorm = 25.9961, GNorm = 1.3883, lr_0 = 6.7200e-04
Validation auc = 0.730986
Epoch 240
Validation auc = 0.720657
Epoch 241
Validation auc = 0.723474
Epoch 242
Validation auc = 0.723005
Epoch 243
Validation auc = 0.724883
Epoch 244
Loss = 1.6063e-01, PNorm = 26.0590, GNorm = 1.8312, lr_0 = 6.6625e-04
Validation auc = 0.727700
Epoch 245
Validation auc = 0.730516
Epoch 246
Validation auc = 0.729577
Epoch 247
Validation auc = 0.744131
Epoch 248
Validation auc = 0.754460
Epoch 249
Loss = 1.1293e-01, PNorm = 26.1235, GNorm = 0.7678, lr_0 = 6.6056e-04
Validation auc = 0.758216
Epoch 250
Validation auc = 0.760563
Epoch 251
Validation auc = 0.761033
Epoch 252
Validation auc = 0.747418
Epoch 253
Validation auc = 0.732394
Epoch 254
Loss = 1.1782e-01, PNorm = 26.1860, GNorm = 1.2140, lr_0 = 6.5491e-04
Validation auc = 0.718779
Epoch 255
Validation auc = 0.716901
Epoch 256
Validation auc = 0.719249
Epoch 257
Validation auc = 0.734742
Epoch 258
Validation auc = 0.746009
Epoch 259
Loss = 9.3302e-02, PNorm = 26.2547, GNorm = 1.6249, lr_0 = 6.4931e-04
Validation auc = 0.748357
Epoch 260
Validation auc = 0.746948
Epoch 261
Validation auc = 0.746948
Epoch 262
Validation auc = 0.738967
Epoch 263
Validation auc = 0.731455
Epoch 264
Loss = 6.7679e-02, PNorm = 26.3273, GNorm = 0.8768, lr_0 = 6.4376e-04
Validation auc = 0.719718
Epoch 265
Validation auc = 0.716432
Epoch 266
Validation auc = 0.718310
Epoch 267
Validation auc = 0.728638
Epoch 268
Validation auc = 0.740845
Epoch 269
Loss = 1.5755e-01, PNorm = 26.4120, GNorm = 1.7939, lr_0 = 6.3826e-04
Validation auc = 0.741315
Epoch 270
Validation auc = 0.746009
Epoch 271
Validation auc = 0.741784
Epoch 272
Validation auc = 0.739906
Epoch 273
Validation auc = 0.740376
Epoch 274
Loss = 9.9660e-02, PNorm = 26.4794, GNorm = 1.2479, lr_0 = 6.3280e-04
Validation auc = 0.745070
Epoch 275
Validation auc = 0.746948
Epoch 276
Validation auc = 0.747887
Epoch 277
Validation auc = 0.747418
Epoch 278
Validation auc = 0.744601
Epoch 279
Loss = 1.3863e-01, PNorm = 26.5472, GNorm = 2.2496, lr_0 = 6.2739e-04
Validation auc = 0.741315
Epoch 280
Validation auc = 0.739906
Epoch 281
Validation auc = 0.737559
Epoch 282
Validation auc = 0.743662
Epoch 283
Validation auc = 0.744131
Epoch 284
Loss = 1.6384e-01, PNorm = 26.6086, GNorm = 2.1835, lr_0 = 6.2203e-04
Validation auc = 0.747418
Epoch 285
Validation auc = 0.747887
Epoch 286
Validation auc = 0.749765
Epoch 287
Validation auc = 0.747418
Epoch 288
Validation auc = 0.755869
Epoch 289
Loss = 1.1103e-01, PNorm = 26.6691, GNorm = 1.6369, lr_0 = 6.1671e-04
Validation auc = 0.752113
Epoch 290
Validation auc = 0.756808
Epoch 291
Validation auc = 0.760563
Epoch 292
Validation auc = 0.757277
Epoch 293
Validation auc = 0.735681
Epoch 294
Loss = 1.8181e-01, PNorm = 26.7434, GNorm = 1.0018, lr_0 = 6.1144e-04
Validation auc = 0.725822
Epoch 295
Validation auc = 0.722535
Epoch 296
Validation auc = 0.729108
Epoch 297
Validation auc = 0.738498
Epoch 298
Validation auc = 0.747887
Epoch 299
Loss = 6.3451e-02, PNorm = 26.8116, GNorm = 0.8432, lr_0 = 6.0621e-04
Validation auc = 0.748826
Model 0 best validation auc = 0.792019 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.924142
Ensemble test auc = 0.924142
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 362,401
Moving model to cuda
Epoch 0
Validation auc = 0.598122
Epoch 1
Validation auc = 0.738967
Epoch 2
Validation auc = 0.740845
Epoch 3
Validation auc = 0.746948
Epoch 4
Loss = 6.6624e-01, PNorm = 21.9934, GNorm = 3.3114, lr_0 = 6.5000e-04
Validation auc = 0.753991
Epoch 5
Validation auc = 0.766667
Epoch 6
Validation auc = 0.792019
Epoch 7
Validation auc = 0.797183
Epoch 8
Validation auc = 0.785446
Epoch 9
Loss = 5.2404e-01, PNorm = 22.0576, GNorm = 2.4162, lr_0 = 9.9743e-04
Validation auc = 0.753991
Epoch 10
Validation auc = 0.717840
Epoch 11
Validation auc = 0.700469
Epoch 12
Validation auc = 0.696244
Epoch 13
Validation auc = 0.706573
Epoch 14
Loss = 4.4265e-01, PNorm = 22.1422, GNorm = 2.2931, lr_0 = 9.8890e-04
Validation auc = 0.720657
Epoch 15
Validation auc = 0.738028
Epoch 16
Validation auc = 0.743192
Epoch 17
Validation auc = 0.725822
Epoch 18
Validation auc = 0.716901
Epoch 19
Loss = 2.9993e-01, PNorm = 22.2304, GNorm = 1.8984, lr_0 = 9.8045e-04
Validation auc = 0.712676
Epoch 20
Validation auc = 0.709390
Epoch 21
Validation auc = 0.708451
Epoch 22
Validation auc = 0.712207
Epoch 23
Validation auc = 0.705634
Epoch 24
Loss = 3.6694e-01, PNorm = 22.3215, GNorm = 1.4875, lr_0 = 9.7207e-04
Validation auc = 0.682160
Epoch 25
Validation auc = 0.674178
Epoch 26
Validation auc = 0.676526
Epoch 27
Validation auc = 0.681221
Epoch 28
Validation auc = 0.691080
Epoch 29
Loss = 2.7149e-01, PNorm = 22.4070, GNorm = 1.5132, lr_0 = 9.6376e-04
Validation auc = 0.696714
Epoch 30
Validation auc = 0.696714
Epoch 31
Validation auc = 0.700000
Epoch 32
Validation auc = 0.692019
Epoch 33
Validation auc = 0.679812
Epoch 34
Loss = 2.8119e-01, PNorm = 22.4936, GNorm = 1.4715, lr_0 = 9.5552e-04
Validation auc = 0.677465
Epoch 35
Validation auc = 0.676526
Epoch 36
Validation auc = 0.686854
Epoch 37
Validation auc = 0.698122
Epoch 38
Validation auc = 0.716901
Epoch 39
Loss = 2.9932e-01, PNorm = 22.5801, GNorm = 2.1871, lr_0 = 9.4735e-04
Validation auc = 0.726761
Epoch 40
Validation auc = 0.726291
Epoch 41
Validation auc = 0.720188
Epoch 42
Validation auc = 0.715023
Epoch 43
Validation auc = 0.711737
Epoch 44
Loss = 3.5363e-01, PNorm = 22.6740, GNorm = 3.6242, lr_0 = 9.3925e-04
Validation auc = 0.699531
Epoch 45
Validation auc = 0.691080
Epoch 46
Validation auc = 0.685446
Epoch 47
Validation auc = 0.683099
Epoch 48
Validation auc = 0.676526
Epoch 49
Loss = 2.7733e-01, PNorm = 22.7676, GNorm = 2.0200, lr_0 = 9.3122e-04
Validation auc = 0.669484
Epoch 50
Validation auc = 0.658685
Epoch 51
Validation auc = 0.675117
Epoch 52
Validation auc = 0.680751
Epoch 53
Validation auc = 0.671362
Epoch 54
Loss = 2.4123e-01, PNorm = 22.8560, GNorm = 2.2917, lr_0 = 9.2326e-04
Validation auc = 0.669014
Epoch 55
Validation auc = 0.676995
Epoch 56
Validation auc = 0.678404
Epoch 57
Validation auc = 0.679343
Epoch 58
Validation auc = 0.682160
Epoch 59
Loss = 3.4227e-01, PNorm = 22.9498, GNorm = 3.8832, lr_0 = 9.1537e-04
Validation auc = 0.683099
Epoch 60
Validation auc = 0.696714
Epoch 61
Validation auc = 0.704695
Epoch 62
Validation auc = 0.704225
Epoch 63
Validation auc = 0.690141
Epoch 64
Loss = 2.0319e-01, PNorm = 23.0502, GNorm = 1.0415, lr_0 = 9.0754e-04
Validation auc = 0.685446
Epoch 65
Validation auc = 0.692488
Epoch 66
Validation auc = 0.701408
Epoch 67
Validation auc = 0.701878
Epoch 68
Validation auc = 0.691549
Epoch 69
Loss = 2.6509e-01, PNorm = 23.1543, GNorm = 1.3128, lr_0 = 8.9978e-04
Validation auc = 0.676995
Epoch 70
Validation auc = 0.686854
Epoch 71
Validation auc = 0.700469
Epoch 72
Validation auc = 0.700939
Epoch 73
Validation auc = 0.701408
Epoch 74
Loss = 1.6096e-01, PNorm = 23.2529, GNorm = 1.0300, lr_0 = 8.9209e-04
Validation auc = 0.713146
Epoch 75
Validation auc = 0.714085
Epoch 76
Validation auc = 0.705164
Epoch 77
Validation auc = 0.700469
Epoch 78
Validation auc = 0.696714
Epoch 79
Loss = 2.1664e-01, PNorm = 23.3484, GNorm = 2.5900, lr_0 = 8.8447e-04
Validation auc = 0.689202
Epoch 80
Validation auc = 0.693427
Epoch 81
Validation auc = 0.689671
Epoch 82
Validation auc = 0.687793
Epoch 83
Validation auc = 0.678873
Epoch 84
Loss = 1.7497e-01, PNorm = 23.4442, GNorm = 1.2692, lr_0 = 8.7691e-04
Validation auc = 0.672300
Epoch 85
Validation auc = 0.687793
Epoch 86
Validation auc = 0.699531
Epoch 87
Validation auc = 0.709859
Epoch 88
Validation auc = 0.707042
Epoch 89
Loss = 3.3828e-01, PNorm = 23.5394, GNorm = 2.5396, lr_0 = 8.6941e-04
Validation auc = 0.694836
Epoch 90
Validation auc = 0.684977
Epoch 91
Validation auc = 0.684977
Epoch 92
Validation auc = 0.687793
Epoch 93
Validation auc = 0.690141
Epoch 94
Loss = 1.4105e-01, PNorm = 23.6444, GNorm = 1.9652, lr_0 = 8.6198e-04
Validation auc = 0.698592
Epoch 95
Validation auc = 0.699531
Epoch 96
Validation auc = 0.697183
Epoch 97
Validation auc = 0.679343
Epoch 98
Validation auc = 0.679343
Epoch 99
Loss = 2.4260e-01, PNorm = 23.7379, GNorm = 1.3825, lr_0 = 8.5461e-04
Validation auc = 0.686385
Epoch 100
Validation auc = 0.699531
Epoch 101
Validation auc = 0.712207
Epoch 102
Validation auc = 0.706573
Epoch 103
Validation auc = 0.689202
Epoch 104
Loss = 1.3107e-01, PNorm = 23.8340, GNorm = 1.5497, lr_0 = 8.4730e-04
Validation auc = 0.683099
Epoch 105
Validation auc = 0.684977
Epoch 106
Validation auc = 0.692019
Epoch 107
Validation auc = 0.700000
Epoch 108
Validation auc = 0.703286
Epoch 109
Loss = 1.8890e-01, PNorm = 23.9381, GNorm = 0.5685, lr_0 = 8.4006e-04
Validation auc = 0.715962
Epoch 110
Validation auc = 0.716432
Epoch 111
Validation auc = 0.710798
Epoch 112
Validation auc = 0.708920
Epoch 113
Validation auc = 0.708920
Epoch 114
Loss = 2.1810e-01, PNorm = 24.0242, GNorm = 1.8602, lr_0 = 8.3288e-04
Validation auc = 0.706103
Epoch 115
Validation auc = 0.700939
Epoch 116
Validation auc = 0.711268
Epoch 117
Validation auc = 0.722535
Epoch 118
Validation auc = 0.726291
Epoch 119
Loss = 2.2956e-01, PNorm = 24.1299, GNorm = 1.0499, lr_0 = 8.2576e-04
Validation auc = 0.723474
Epoch 120
Validation auc = 0.727230
Epoch 121
Validation auc = 0.730986
Epoch 122
Validation auc = 0.726761
Epoch 123
Validation auc = 0.706103
Epoch 124
Loss = 2.6062e-01, PNorm = 24.2226, GNorm = 1.6096, lr_0 = 8.1870e-04
Validation auc = 0.689202
Epoch 125
Validation auc = 0.683568
Epoch 126
Validation auc = 0.692958
Epoch 127
Validation auc = 0.714554
Epoch 128
Validation auc = 0.729577
Epoch 129
Loss = 2.8964e-01, PNorm = 24.3115, GNorm = 2.0226, lr_0 = 8.1170e-04
Validation auc = 0.741315
Epoch 130
Validation auc = 0.738028
Epoch 131
Validation auc = 0.729108
Epoch 132
Validation auc = 0.716901
Epoch 133
Validation auc = 0.710798
Epoch 134
Loss = 1.7690e-01, PNorm = 24.4060, GNorm = 1.1077, lr_0 = 8.0476e-04
Validation auc = 0.703286
Epoch 135
Validation auc = 0.707981
Epoch 136
Validation auc = 0.717840
Epoch 137
Validation auc = 0.733333
Epoch 138
Validation auc = 0.763380
Epoch 139
Loss = 1.8219e-01, PNorm = 24.4948, GNorm = 1.2851, lr_0 = 7.9788e-04
Validation auc = 0.761972
Epoch 140
Validation auc = 0.759624
Epoch 141
Validation auc = 0.750235
Epoch 142
Validation auc = 0.726761
Epoch 143
Validation auc = 0.706573
Epoch 144
Loss = 1.9444e-01, PNorm = 24.5888, GNorm = 1.7156, lr_0 = 7.9106e-04
Validation auc = 0.694836
Epoch 145
Validation auc = 0.702347
Epoch 146
Validation auc = 0.715023
Epoch 147
Validation auc = 0.724883
Epoch 148
Validation auc = 0.723005
Epoch 149
Loss = 1.8955e-01, PNorm = 24.6803, GNorm = 1.1875, lr_0 = 7.8430e-04
Validation auc = 0.716901
Epoch 150
Validation auc = 0.710798
Epoch 151
Validation auc = 0.713615
Epoch 152
Validation auc = 0.715023
Epoch 153
Validation auc = 0.719718
Epoch 154
Loss = 1.8687e-01, PNorm = 24.7729, GNorm = 2.7293, lr_0 = 7.7759e-04
Validation auc = 0.723005
Epoch 155
Validation auc = 0.733803
Epoch 156
Validation auc = 0.744131
Epoch 157
Validation auc = 0.750704
Epoch 158
Validation auc = 0.746948
Epoch 159
Loss = 2.2573e-01, PNorm = 24.8623, GNorm = 1.5799, lr_0 = 7.7095e-04
Validation auc = 0.736620
Epoch 160
Validation auc = 0.736620
Epoch 161
Validation auc = 0.753521
Epoch 162
Validation auc = 0.756338
Epoch 163
Validation auc = 0.768545
Epoch 164
Loss = 2.2319e-01, PNorm = 24.9528, GNorm = 1.1229, lr_0 = 7.6436e-04
Validation auc = 0.767606
Epoch 165
Validation auc = 0.754460
Epoch 166
Validation auc = 0.737089
Epoch 167
Validation auc = 0.730047
Epoch 168
Validation auc = 0.727230
Epoch 169
Loss = 1.2032e-01, PNorm = 25.0473, GNorm = 2.2045, lr_0 = 7.5782e-04
Validation auc = 0.723474
Epoch 170
Validation auc = 0.722535
Epoch 171
Validation auc = 0.728169
Epoch 172
Validation auc = 0.736620
Epoch 173
Validation auc = 0.743662
Epoch 174
Loss = 2.9088e-01, PNorm = 25.1349, GNorm = 3.1806, lr_0 = 7.5134e-04
Validation auc = 0.744131
Epoch 175
Validation auc = 0.734272
Epoch 176
Validation auc = 0.722535
Epoch 177
Validation auc = 0.719718
Epoch 178
Validation auc = 0.712207
Epoch 179
Loss = 1.3379e-01, PNorm = 25.2172, GNorm = 2.2040, lr_0 = 7.4492e-04
Validation auc = 0.701878
Epoch 180
Validation auc = 0.684977
Epoch 181
Validation auc = 0.678404
Epoch 182
Validation auc = 0.695305
Epoch 183
Validation auc = 0.718779
Epoch 184
Loss = 1.0904e-01, PNorm = 25.2992, GNorm = 1.1991, lr_0 = 7.3855e-04
Validation auc = 0.736150
Epoch 185
Validation auc = 0.749296
Epoch 186
Validation auc = 0.751643
Epoch 187
Validation auc = 0.739906
Epoch 188
Validation auc = 0.727230
Epoch 189
Loss = 1.5201e-01, PNorm = 25.3772, GNorm = 1.6242, lr_0 = 7.3224e-04
Validation auc = 0.699061
Epoch 190
Validation auc = 0.683099
Epoch 191
Validation auc = 0.684977
Epoch 192
Validation auc = 0.708451
Epoch 193
Validation auc = 0.727230
Epoch 194
Loss = 1.3124e-01, PNorm = 25.4550, GNorm = 1.0786, lr_0 = 7.2598e-04
Validation auc = 0.736620
Epoch 195
Validation auc = 0.726291
Epoch 196
Validation auc = 0.716432
Epoch 197
Validation auc = 0.704695
Epoch 198
Validation auc = 0.710798
Epoch 199
Loss = 1.6549e-01, PNorm = 25.5444, GNorm = 2.2638, lr_0 = 7.1977e-04
Validation auc = 0.714085
Epoch 200
Validation auc = 0.730047
Epoch 201
Validation auc = 0.739437
Epoch 202
Validation auc = 0.736620
Epoch 203
Validation auc = 0.738967
Epoch 204
Loss = 1.2059e-01, PNorm = 25.6390, GNorm = 1.8945, lr_0 = 7.1362e-04
Validation auc = 0.734742
Epoch 205
Validation auc = 0.731925
Epoch 206
Validation auc = 0.722535
Epoch 207
Validation auc = 0.715962
Epoch 208
Validation auc = 0.710798
Epoch 209
Loss = 1.4970e-01, PNorm = 25.7208, GNorm = 1.4178, lr_0 = 7.0752e-04
Validation auc = 0.714085
Epoch 210
Validation auc = 0.723005
Epoch 211
Validation auc = 0.737089
Epoch 212
Validation auc = 0.739906
Epoch 213
Validation auc = 0.742254
Epoch 214
Loss = 1.4679e-01, PNorm = 25.7953, GNorm = 0.9511, lr_0 = 7.0147e-04
Validation auc = 0.743662
Epoch 215
Validation auc = 0.742723
Epoch 216
Validation auc = 0.740376
Epoch 217
Validation auc = 0.745070
Epoch 218
Validation auc = 0.745070
Epoch 219
Loss = 1.1463e-01, PNorm = 25.8606, GNorm = 0.9137, lr_0 = 6.9548e-04
Validation auc = 0.753991
Epoch 220
Validation auc = 0.756338
Epoch 221
Validation auc = 0.754460
Epoch 222
Validation auc = 0.752113
Epoch 223
Validation auc = 0.738498
Epoch 224
Loss = 1.0687e-01, PNorm = 25.9283, GNorm = 0.9993, lr_0 = 6.8953e-04
Validation auc = 0.739437
Epoch 225
Validation auc = 0.736150
Epoch 226
Validation auc = 0.726291
Epoch 227
Validation auc = 0.721596
Epoch 228
Validation auc = 0.727700
Epoch 229
Loss = 1.6727e-01, PNorm = 25.9931, GNorm = 0.9792, lr_0 = 6.8364e-04
Validation auc = 0.723474
Epoch 230
Validation auc = 0.721596
Epoch 231
Validation auc = 0.715962
Epoch 232
Validation auc = 0.716901
Epoch 233
Validation auc = 0.717371
Epoch 234
Loss = 2.1289e-01, PNorm = 26.0564, GNorm = 2.4472, lr_0 = 6.7779e-04
Validation auc = 0.723005
Epoch 235
Validation auc = 0.731455
Epoch 236
Validation auc = 0.744601
Epoch 237
Validation auc = 0.748826
Epoch 238
Validation auc = 0.748826
Epoch 239
Loss = 1.2289e-01, PNorm = 26.1169, GNorm = 2.1205, lr_0 = 6.7200e-04
Validation auc = 0.745070
Epoch 240
Validation auc = 0.730047
Epoch 241
Validation auc = 0.719718
Epoch 242
Validation auc = 0.723005
Epoch 243
Validation auc = 0.730986
Epoch 244
Loss = 1.3705e-01, PNorm = 26.1752, GNorm = 1.5774, lr_0 = 6.6625e-04
Validation auc = 0.739906
Epoch 245
Validation auc = 0.750235
Epoch 246
Validation auc = 0.760094
Epoch 247
Validation auc = 0.758685
Epoch 248
Validation auc = 0.751174
Epoch 249
Loss = 9.2493e-02, PNorm = 26.2323, GNorm = 1.1099, lr_0 = 6.6056e-04
Validation auc = 0.742254
Epoch 250
Validation auc = 0.731925
Epoch 251
Validation auc = 0.717371
Epoch 252
Validation auc = 0.721596
Epoch 253
Validation auc = 0.726761
Epoch 254
Loss = 1.8416e-01, PNorm = 26.2981, GNorm = 2.2296, lr_0 = 6.5491e-04
Validation auc = 0.748357
Epoch 255
Validation auc = 0.762441
Epoch 256
Validation auc = 0.768075
Epoch 257
Validation auc = 0.769953
Epoch 258
Validation auc = 0.758685
Epoch 259
Loss = 1.4624e-01, PNorm = 26.3725, GNorm = 1.4856, lr_0 = 6.4931e-04
Validation auc = 0.742254
Epoch 260
Validation auc = 0.714554
Epoch 261
Validation auc = 0.689202
Epoch 262
Validation auc = 0.692019
Epoch 263
Validation auc = 0.720188
Epoch 264
Loss = 1.3337e-01, PNorm = 26.4438, GNorm = 0.4634, lr_0 = 6.4376e-04
Validation auc = 0.743192
Epoch 265
Validation auc = 0.760563
Epoch 266
Validation auc = 0.766197
Epoch 267
Validation auc = 0.767606
Epoch 268
Validation auc = 0.767606
Epoch 269
Loss = 9.9770e-02, PNorm = 26.5150, GNorm = 1.0179, lr_0 = 6.3826e-04
Validation auc = 0.760094
Epoch 270
Validation auc = 0.754930
Epoch 271
Validation auc = 0.745070
Epoch 272
Validation auc = 0.740845
Epoch 273
Validation auc = 0.745070
Epoch 274
Loss = 7.9091e-02, PNorm = 26.5848, GNorm = 0.5375, lr_0 = 6.3280e-04
Validation auc = 0.753521
Epoch 275
Validation auc = 0.759624
Epoch 276
Validation auc = 0.753521
Epoch 277
Validation auc = 0.740376
Epoch 278
Validation auc = 0.738028
Epoch 279
Loss = 1.0406e-01, PNorm = 26.6477, GNorm = 1.9249, lr_0 = 6.2739e-04
Validation auc = 0.738498
Epoch 280
Validation auc = 0.740845
Epoch 281
Validation auc = 0.734742
Epoch 282
Validation auc = 0.732394
Epoch 283
Validation auc = 0.730516
Epoch 284
Loss = 1.8344e-01, PNorm = 26.7024, GNorm = 1.6577, lr_0 = 6.2203e-04
Validation auc = 0.727700
Epoch 285
Validation auc = 0.726761
Epoch 286
Validation auc = 0.736620
Epoch 287
Validation auc = 0.742723
Epoch 288
Validation auc = 0.755869
Epoch 289
Loss = 1.0059e-01, PNorm = 26.7645, GNorm = 1.8129, lr_0 = 6.1671e-04
Validation auc = 0.754460
Epoch 290
Validation auc = 0.743192
Epoch 291
Validation auc = 0.736620
Epoch 292
Validation auc = 0.735211
Epoch 293
Validation auc = 0.734742
Epoch 294
Loss = 8.1763e-02, PNorm = 26.8327, GNorm = 0.9553, lr_0 = 6.1144e-04
Validation auc = 0.744131
Epoch 295
Validation auc = 0.754460
Epoch 296
Validation auc = 0.757277
Epoch 297
Validation auc = 0.759155
Epoch 298
Validation auc = 0.761033
Epoch 299
Loss = 1.1915e-01, PNorm = 26.8909, GNorm = 0.8564, lr_0 = 6.0621e-04
Validation auc = 0.758685
Model 0 best validation auc = 0.797183 on epoch 7
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.946418
Ensemble test auc = 0.946418
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 362,401
Moving model to cuda
Epoch 0
Validation auc = 0.579812
Epoch 1
Validation auc = 0.731455
Epoch 2
Validation auc = 0.727230
Epoch 3
Validation auc = 0.733803
Epoch 4
Loss = 7.0370e-01, PNorm = 21.9925, GNorm = 3.0493, lr_0 = 6.5000e-04
Validation auc = 0.738967
Epoch 5
Validation auc = 0.757277
Epoch 6
Validation auc = 0.756808
Epoch 7
Validation auc = 0.757746
Epoch 8
Validation auc = 0.733333
Epoch 9
Loss = 4.5880e-01, PNorm = 22.0496, GNorm = 2.8230, lr_0 = 9.9743e-04
Validation auc = 0.708920
Epoch 10
Validation auc = 0.692488
Epoch 11
Validation auc = 0.700000
Epoch 12
Validation auc = 0.707512
Epoch 13
Validation auc = 0.718310
Epoch 14
Loss = 4.1835e-01, PNorm = 22.1322, GNorm = 1.6201, lr_0 = 9.8890e-04
Validation auc = 0.730986
Epoch 15
Validation auc = 0.744601
Epoch 16
Validation auc = 0.738028
Epoch 17
Validation auc = 0.731455
Epoch 18
Validation auc = 0.710329
Epoch 19
Loss = 4.2272e-01, PNorm = 22.2207, GNorm = 2.5613, lr_0 = 9.8045e-04
Validation auc = 0.689671
Epoch 20
Validation auc = 0.664789
Epoch 21
Validation auc = 0.660563
Epoch 22
Validation auc = 0.678404
Epoch 23
Validation auc = 0.680751
Epoch 24
Loss = 4.1175e-01, PNorm = 22.3108, GNorm = 3.0346, lr_0 = 9.7207e-04
Validation auc = 0.703286
Epoch 25
Validation auc = 0.724413
Epoch 26
Validation auc = 0.729577
Epoch 27
Validation auc = 0.724883
Epoch 28
Validation auc = 0.713615
Epoch 29
Loss = 4.2492e-01, PNorm = 22.4009, GNorm = 3.8707, lr_0 = 9.6376e-04
Validation auc = 0.697183
Epoch 30
Validation auc = 0.672770
Epoch 31
Validation auc = 0.671362
Epoch 32
Validation auc = 0.677934
Epoch 33
Validation auc = 0.698592
Epoch 34
Loss = 2.6691e-01, PNorm = 22.4908, GNorm = 1.5917, lr_0 = 9.5552e-04
Validation auc = 0.730986
Epoch 35
Validation auc = 0.741315
Epoch 36
Validation auc = 0.752113
Epoch 37
Validation auc = 0.733333
Epoch 38
Validation auc = 0.723474
Epoch 39
Loss = 3.1405e-01, PNorm = 22.5858, GNorm = 1.8431, lr_0 = 9.4735e-04
Validation auc = 0.703756
Epoch 40
Validation auc = 0.705634
Epoch 41
Validation auc = 0.697183
Epoch 42
Validation auc = 0.708920
Epoch 43
Validation auc = 0.699531
Epoch 44
Loss = 2.0296e-01, PNorm = 22.6805, GNorm = 3.0505, lr_0 = 9.3925e-04
Validation auc = 0.702347
Epoch 45
Validation auc = 0.705634
Epoch 46
Validation auc = 0.711268
Epoch 47
Validation auc = 0.713146
Epoch 48
Validation auc = 0.694836
Epoch 49
Loss = 2.7660e-01, PNorm = 22.7737, GNorm = 3.1583, lr_0 = 9.3122e-04
Validation auc = 0.683568
Epoch 50
Validation auc = 0.679812
Epoch 51
Validation auc = 0.688263
Epoch 52
Validation auc = 0.693897
Epoch 53
Validation auc = 0.691080
Epoch 54
Loss = 3.0849e-01, PNorm = 22.8625, GNorm = 1.8358, lr_0 = 9.2326e-04
Validation auc = 0.696714
Epoch 55
Validation auc = 0.703286
Epoch 56
Validation auc = 0.687793
Epoch 57
Validation auc = 0.687793
Epoch 58
Validation auc = 0.692488
Epoch 59
Loss = 3.3211e-01, PNorm = 22.9573, GNorm = 3.7284, lr_0 = 9.1537e-04
Validation auc = 0.686385
Epoch 60
Validation auc = 0.684977
Epoch 61
Validation auc = 0.706103
Epoch 62
Validation auc = 0.710798
Epoch 63
Validation auc = 0.706573
Epoch 64
Loss = 1.8074e-01, PNorm = 23.0509, GNorm = 0.8888, lr_0 = 9.0754e-04
Validation auc = 0.689671
Epoch 65
Validation auc = 0.678873
Epoch 66
Validation auc = 0.693897
Epoch 67
Validation auc = 0.697653
Epoch 68
Validation auc = 0.703756
Epoch 69
Loss = 2.2940e-01, PNorm = 23.1485, GNorm = 1.4191, lr_0 = 8.9978e-04
Validation auc = 0.703756
Epoch 70
Validation auc = 0.700939
Epoch 71
Validation auc = 0.680282
Epoch 72
Validation auc = 0.659624
Epoch 73
Validation auc = 0.657277
Epoch 74
Loss = 2.7135e-01, PNorm = 23.2434, GNorm = 2.1045, lr_0 = 8.9209e-04
Validation auc = 0.668075
Epoch 75
Validation auc = 0.698592
Epoch 76
Validation auc = 0.721127
Epoch 77
Validation auc = 0.733333
Epoch 78
Validation auc = 0.735681
Epoch 79
Loss = 2.6314e-01, PNorm = 23.3404, GNorm = 2.3421, lr_0 = 8.8447e-04
Validation auc = 0.736150
Epoch 80
Validation auc = 0.705164
Epoch 81
Validation auc = 0.693427
Epoch 82
Validation auc = 0.683099
Epoch 83
Validation auc = 0.684977
Epoch 84
Loss = 3.0008e-01, PNorm = 23.4290, GNorm = 4.4365, lr_0 = 8.7691e-04
Validation auc = 0.707042
Epoch 85
Validation auc = 0.725822
Epoch 86
Validation auc = 0.743662
Epoch 87
Validation auc = 0.748357
Epoch 88
Validation auc = 0.745540
Epoch 89
Loss = 2.3736e-01, PNorm = 23.5253, GNorm = 2.6683, lr_0 = 8.6941e-04
Validation auc = 0.746948
Epoch 90
Validation auc = 0.734272
Epoch 91
Validation auc = 0.730516
Epoch 92
Validation auc = 0.736620
Epoch 93
Validation auc = 0.743192
Epoch 94
Loss = 2.4034e-01, PNorm = 23.6085, GNorm = 2.0928, lr_0 = 8.6198e-04
Validation auc = 0.736150
Epoch 95
Validation auc = 0.725822
Epoch 96
Validation auc = 0.716432
Epoch 97
Validation auc = 0.702817
Epoch 98
Validation auc = 0.697183
Epoch 99
Loss = 1.6051e-01, PNorm = 23.7079, GNorm = 1.3638, lr_0 = 8.5461e-04
Validation auc = 0.703756
Epoch 100
Validation auc = 0.707512
Epoch 101
Validation auc = 0.717371
Epoch 102
Validation auc = 0.727700
Epoch 103
Validation auc = 0.731455
Epoch 104
Loss = 1.3029e-01, PNorm = 23.8025, GNorm = 2.4532, lr_0 = 8.4730e-04
Validation auc = 0.737559
Epoch 105
Validation auc = 0.727230
Epoch 106
Validation auc = 0.733333
Epoch 107
Validation auc = 0.723944
Epoch 108
Validation auc = 0.728169
Epoch 109
Loss = 2.4352e-01, PNorm = 23.9067, GNorm = 1.5291, lr_0 = 8.4006e-04
Validation auc = 0.731455
Epoch 110
Validation auc = 0.727230
Epoch 111
Validation auc = 0.730986
Epoch 112
Validation auc = 0.720188
Epoch 113
Validation auc = 0.724883
Epoch 114
Loss = 1.7933e-01, PNorm = 24.0108, GNorm = 1.6197, lr_0 = 8.3288e-04
Validation auc = 0.735211
Epoch 115
Validation auc = 0.747418
Epoch 116
Validation auc = 0.756338
Epoch 117
Validation auc = 0.753991
Epoch 118
Validation auc = 0.747887
Epoch 119
Loss = 3.0312e-01, PNorm = 24.1150, GNorm = 1.3834, lr_0 = 8.2576e-04
Validation auc = 0.727700
Epoch 120
Validation auc = 0.709859
Epoch 121
Validation auc = 0.716901
Epoch 122
Validation auc = 0.731925
Epoch 123
Validation auc = 0.747887
Epoch 124
Loss = 1.7563e-01, PNorm = 24.2067, GNorm = 0.7994, lr_0 = 8.1870e-04
Validation auc = 0.755399
Epoch 125
Validation auc = 0.753052
Epoch 126
Validation auc = 0.741784
Epoch 127
Validation auc = 0.720188
Epoch 128
Validation auc = 0.715493
Epoch 129
Loss = 1.7961e-01, PNorm = 24.3081, GNorm = 0.8956, lr_0 = 8.1170e-04
Validation auc = 0.720188
Epoch 130
Validation auc = 0.735681
Epoch 131
Validation auc = 0.741784
Epoch 132
Validation auc = 0.747418
Epoch 133
Validation auc = 0.751643
Epoch 134
Loss = 2.0854e-01, PNorm = 24.4069, GNorm = 1.1282, lr_0 = 8.0476e-04
Validation auc = 0.746479
Epoch 135
Validation auc = 0.733803
Epoch 136
Validation auc = 0.734272
Epoch 137
Validation auc = 0.742254
Epoch 138
Validation auc = 0.739906
Epoch 139
Loss = 1.6448e-01, PNorm = 24.4983, GNorm = 1.0910, lr_0 = 7.9788e-04
Validation auc = 0.743192
Epoch 140
Validation auc = 0.746479
Epoch 141
Validation auc = 0.746948
Epoch 142
Validation auc = 0.747887
Epoch 143
Validation auc = 0.751643
Epoch 144
Loss = 1.3889e-01, PNorm = 24.5859, GNorm = 1.2197, lr_0 = 7.9106e-04
Validation auc = 0.752582
Epoch 145
Validation auc = 0.742723
Epoch 146
Validation auc = 0.738967
Epoch 147
Validation auc = 0.737089
Epoch 148
Validation auc = 0.734742
Epoch 149
Loss = 1.9407e-01, PNorm = 24.6688, GNorm = 1.4814, lr_0 = 7.8430e-04
Validation auc = 0.732864
Epoch 150
Validation auc = 0.729577
Epoch 151
Validation auc = 0.719249
Epoch 152
Validation auc = 0.721596
Epoch 153
Validation auc = 0.733333
Epoch 154
Loss = 1.5631e-01, PNorm = 24.7586, GNorm = 2.0565, lr_0 = 7.7759e-04
Validation auc = 0.750235
Epoch 155
Validation auc = 0.764789
Epoch 156
Validation auc = 0.775117
Epoch 157
Validation auc = 0.779343
Epoch 158
Validation auc = 0.766667
Epoch 159
Loss = 1.6685e-01, PNorm = 24.8472, GNorm = 1.0162, lr_0 = 7.7095e-04
Validation auc = 0.744601
Epoch 160
Validation auc = 0.731925
Epoch 161
Validation auc = 0.718779
Epoch 162
Validation auc = 0.704695
Epoch 163
Validation auc = 0.715962
Epoch 164
Loss = 2.0077e-01, PNorm = 24.9395, GNorm = 1.8314, lr_0 = 7.6436e-04
Validation auc = 0.733333
Epoch 165
Validation auc = 0.732864
Epoch 166
Validation auc = 0.738498
Epoch 167
Validation auc = 0.742254
Epoch 168
Validation auc = 0.734272
Epoch 169
Loss = 1.8024e-01, PNorm = 25.0411, GNorm = 3.3965, lr_0 = 7.5782e-04
Validation auc = 0.732394
Epoch 170
Validation auc = 0.734272
Epoch 171
Validation auc = 0.734272
Epoch 172
Validation auc = 0.740376
Epoch 173
Validation auc = 0.737089
Epoch 174
Loss = 2.1519e-01, PNorm = 25.1502, GNorm = 0.7874, lr_0 = 7.5134e-04
Validation auc = 0.726291
Epoch 175
Validation auc = 0.728169
Epoch 176
Validation auc = 0.738498
Epoch 177
Validation auc = 0.744601
Epoch 178
Validation auc = 0.743662
Epoch 179
Loss = 1.6570e-01, PNorm = 25.2361, GNorm = 1.1479, lr_0 = 7.4492e-04
Validation auc = 0.744131
Epoch 180
Validation auc = 0.741315
Epoch 181
Validation auc = 0.735681
Epoch 182
Validation auc = 0.720188
Epoch 183
Validation auc = 0.723944
Epoch 184
Loss = 1.9838e-01, PNorm = 25.3310, GNorm = 2.6458, lr_0 = 7.3855e-04
Validation auc = 0.734272
Epoch 185
Validation auc = 0.729577
Epoch 186
Validation auc = 0.733803
Epoch 187
Validation auc = 0.740376
Epoch 188
Validation auc = 0.740845
Epoch 189
Loss = 1.7381e-01, PNorm = 25.4191, GNorm = 1.2875, lr_0 = 7.3224e-04
Validation auc = 0.737089
Epoch 190
Validation auc = 0.731925
Epoch 191
Validation auc = 0.721596
Epoch 192
Validation auc = 0.726761
Epoch 193
Validation auc = 0.724413
Epoch 194
Loss = 1.4056e-01, PNorm = 25.5226, GNorm = 0.9920, lr_0 = 7.2598e-04
Validation auc = 0.725352
Epoch 195
Validation auc = 0.738028
Epoch 196
Validation auc = 0.746479
Epoch 197
Validation auc = 0.747887
Epoch 198
Validation auc = 0.745540
Epoch 199
Loss = 7.9720e-02, PNorm = 25.6065, GNorm = 0.5234, lr_0 = 7.1977e-04
Validation auc = 0.744601
Epoch 200
Validation auc = 0.752582
Epoch 201
Validation auc = 0.758685
Epoch 202
Validation auc = 0.748357
Epoch 203
Validation auc = 0.735211
Epoch 204
Loss = 9.6518e-02, PNorm = 25.6916, GNorm = 1.3584, lr_0 = 7.1362e-04
Validation auc = 0.735681
Epoch 205
Validation auc = 0.736620
Epoch 206
Validation auc = 0.732394
Epoch 207
Validation auc = 0.736150
Epoch 208
Validation auc = 0.730047
Epoch 209
Loss = 1.5580e-01, PNorm = 25.7701, GNorm = 1.4041, lr_0 = 7.0752e-04
Validation auc = 0.728638
Epoch 210
Validation auc = 0.719718
Epoch 211
Validation auc = 0.724413
Epoch 212
Validation auc = 0.736150
Epoch 213
Validation auc = 0.752113
Epoch 214
Loss = 1.2990e-01, PNorm = 25.8452, GNorm = 1.6523, lr_0 = 7.0147e-04
Validation auc = 0.759624
Epoch 215
Validation auc = 0.759155
Epoch 216
Validation auc = 0.760094
Epoch 217
Validation auc = 0.762441
Epoch 218
Validation auc = 0.765728
Epoch 219
Loss = 1.8721e-01, PNorm = 25.9166, GNorm = 1.2977, lr_0 = 6.9548e-04
Validation auc = 0.770423
Epoch 220
Validation auc = 0.766667
Epoch 221
Validation auc = 0.763380
Epoch 222
Validation auc = 0.763380
Epoch 223
Validation auc = 0.751174
Epoch 224
Loss = 1.0028e-01, PNorm = 25.9857, GNorm = 1.2878, lr_0 = 6.8953e-04
Validation auc = 0.736620
Epoch 225
Validation auc = 0.725352
Epoch 226
Validation auc = 0.717371
Epoch 227
Validation auc = 0.727700
Epoch 228
Validation auc = 0.737089
Epoch 229
Loss = 7.2739e-02, PNorm = 26.0505, GNorm = 1.6188, lr_0 = 6.8364e-04
Validation auc = 0.744131
Epoch 230
Validation auc = 0.753052
Epoch 231
Validation auc = 0.750235
Epoch 232
Validation auc = 0.737089
Epoch 233
Validation auc = 0.723005
Epoch 234
Loss = 1.1703e-01, PNorm = 26.1159, GNorm = 1.1292, lr_0 = 6.7779e-04
Validation auc = 0.708920
Epoch 235
Validation auc = 0.702817
Epoch 236
Validation auc = 0.707981
Epoch 237
Validation auc = 0.714085
Epoch 238
Validation auc = 0.722535
Epoch 239
Loss = 6.4889e-02, PNorm = 26.1728, GNorm = 0.9574, lr_0 = 6.7200e-04
Validation auc = 0.726761
Epoch 240
Validation auc = 0.724413
Epoch 241
Validation auc = 0.716901
Epoch 242
Validation auc = 0.715962
Epoch 243
Validation auc = 0.716901
Epoch 244
Loss = 1.0579e-01, PNorm = 26.2312, GNorm = 2.0497, lr_0 = 6.6625e-04
Validation auc = 0.717371
Epoch 245
Validation auc = 0.709390
Epoch 246
Validation auc = 0.692019
Epoch 247
Validation auc = 0.699061
Epoch 248
Validation auc = 0.710798
Epoch 249
Loss = 1.0688e-01, PNorm = 26.2948, GNorm = 1.0678, lr_0 = 6.6056e-04
Validation auc = 0.716432
Epoch 250
Validation auc = 0.721127
Epoch 251
Validation auc = 0.740845
Epoch 252
Validation auc = 0.754930
Epoch 253
Validation auc = 0.767136
Epoch 254
Loss = 2.0558e-01, PNorm = 26.3630, GNorm = 4.2860, lr_0 = 6.5491e-04
Validation auc = 0.773709
Epoch 255
Validation auc = 0.769953
Epoch 256
Validation auc = 0.759155
Epoch 257
Validation auc = 0.739906
Epoch 258
Validation auc = 0.723005
Epoch 259
Loss = 1.7752e-01, PNorm = 26.4484, GNorm = 1.4628, lr_0 = 6.4931e-04
Validation auc = 0.722066
Epoch 260
Validation auc = 0.727700
Epoch 261
Validation auc = 0.738498
Epoch 262
Validation auc = 0.747887
Epoch 263
Validation auc = 0.753991
Epoch 264
Loss = 9.2859e-02, PNorm = 26.5246, GNorm = 1.3348, lr_0 = 6.4376e-04
Validation auc = 0.757746
Epoch 265
Validation auc = 0.758216
Epoch 266
Validation auc = 0.754460
Epoch 267
Validation auc = 0.747418
Epoch 268
Validation auc = 0.747887
Epoch 269
Loss = 1.0432e-01, PNorm = 26.5938, GNorm = 0.7722, lr_0 = 6.3826e-04
Validation auc = 0.745540
Epoch 270
Validation auc = 0.748357
Epoch 271
Validation auc = 0.737559
Epoch 272
Validation auc = 0.737559
Epoch 273
Validation auc = 0.748357
Epoch 274
Loss = 7.3020e-02, PNorm = 26.6506, GNorm = 0.8129, lr_0 = 6.3280e-04
Validation auc = 0.759155
Epoch 275
Validation auc = 0.765258
Epoch 276
Validation auc = 0.761502
Epoch 277
Validation auc = 0.757277
Epoch 278
Validation auc = 0.748357
Epoch 279
Loss = 1.2152e-01, PNorm = 26.7071, GNorm = 0.8285, lr_0 = 6.2739e-04
Validation auc = 0.740376
Epoch 280
Validation auc = 0.734742
Epoch 281
Validation auc = 0.729108
Epoch 282
Validation auc = 0.730047
Epoch 283
Validation auc = 0.738498
Epoch 284
Loss = 9.6888e-02, PNorm = 26.7721, GNorm = 1.4202, lr_0 = 6.2203e-04
Validation auc = 0.742723
Epoch 285
Validation auc = 0.744601
Epoch 286
Validation auc = 0.749765
Epoch 287
Validation auc = 0.748357
Epoch 288
Validation auc = 0.745070
Epoch 289
Loss = 6.0937e-02, PNorm = 26.8356, GNorm = 1.2165, lr_0 = 6.1671e-04
Validation auc = 0.738967
Epoch 290
Validation auc = 0.739906
Epoch 291
Validation auc = 0.736620
Epoch 292
Validation auc = 0.743192
Epoch 293
Validation auc = 0.756338
Epoch 294
Loss = 6.7198e-02, PNorm = 26.8893, GNorm = 1.1324, lr_0 = 6.1144e-04
Validation auc = 0.768545
Epoch 295
Validation auc = 0.778873
Epoch 296
Validation auc = 0.770892
Epoch 297
Validation auc = 0.752113
Epoch 298
Validation auc = 0.745070
Epoch 299
Loss = 8.2290e-02, PNorm = 26.9512, GNorm = 1.8273, lr_0 = 6.0621e-04
Validation auc = 0.741784
Model 0 best validation auc = 0.779343 on epoch 157
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.940999
Ensemble test auc = 0.940999
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 362,401
Moving model to cuda
Epoch 0
Validation auc = 0.585446
Epoch 1
Validation auc = 0.745540
Epoch 2
Validation auc = 0.747418
Epoch 3
Validation auc = 0.746009
Epoch 4
Loss = 5.8390e-01, PNorm = 21.9926, GNorm = 2.3692, lr_0 = 6.5000e-04
Validation auc = 0.752582
Epoch 5
Validation auc = 0.763380
Epoch 6
Validation auc = 0.780751
Epoch 7
Validation auc = 0.784038
Epoch 8
Validation auc = 0.730986
Epoch 9
Loss = 4.1706e-01, PNorm = 22.0540, GNorm = 3.2070, lr_0 = 9.9743e-04
Validation auc = 0.710329
Epoch 10
Validation auc = 0.711268
Epoch 11
Validation auc = 0.722535
Epoch 12
Validation auc = 0.713146
Epoch 13
Validation auc = 0.715493
Epoch 14
Loss = 4.2230e-01, PNorm = 22.1456, GNorm = 5.2177, lr_0 = 9.8890e-04
Validation auc = 0.733803
Epoch 15
Validation auc = 0.750704
Epoch 16
Validation auc = 0.741784
Epoch 17
Validation auc = 0.743192
Epoch 18
Validation auc = 0.749765
Epoch 19
Loss = 4.9318e-01, PNorm = 22.2409, GNorm = 2.2576, lr_0 = 9.8045e-04
Validation auc = 0.733333
Epoch 20
Validation auc = 0.704225
Epoch 21
Validation auc = 0.696244
Epoch 22
Validation auc = 0.679343
Epoch 23
Validation auc = 0.671362
Epoch 24
Loss = 4.1162e-01, PNorm = 22.3267, GNorm = 4.4681, lr_0 = 9.7207e-04
Validation auc = 0.662441
Epoch 25
Validation auc = 0.674178
Epoch 26
Validation auc = 0.710329
Epoch 27
Validation auc = 0.730047
Epoch 28
Validation auc = 0.738498
Epoch 29
Loss = 3.6625e-01, PNorm = 22.4169, GNorm = 2.7019, lr_0 = 9.6376e-04
Validation auc = 0.745540
Epoch 30
Validation auc = 0.737089
Epoch 31
Validation auc = 0.719718
Epoch 32
Validation auc = 0.704695
Epoch 33
Validation auc = 0.689671
Epoch 34
Loss = 2.3857e-01, PNorm = 22.5069, GNorm = 2.0285, lr_0 = 9.5552e-04
Validation auc = 0.696714
Epoch 35
Validation auc = 0.700469
Epoch 36
Validation auc = 0.700469
Epoch 37
Validation auc = 0.697183
Epoch 38
Validation auc = 0.695305
Epoch 39
Loss = 4.0493e-01, PNorm = 22.6051, GNorm = 2.9655, lr_0 = 9.4735e-04
Validation auc = 0.691549
Epoch 40
Validation auc = 0.678873
Epoch 41
Validation auc = 0.687793
Epoch 42
Validation auc = 0.708920
Epoch 43
Validation auc = 0.717840
Epoch 44
Loss = 3.3118e-01, PNorm = 22.6996, GNorm = 2.1094, lr_0 = 9.3925e-04
Validation auc = 0.712676
Epoch 45
Validation auc = 0.708920
Epoch 46
Validation auc = 0.693897
Epoch 47
Validation auc = 0.695775
Epoch 48
Validation auc = 0.699061
Epoch 49
Loss = 1.9880e-01, PNorm = 22.7993, GNorm = 3.0971, lr_0 = 9.3122e-04
Validation auc = 0.715023
Epoch 50
Validation auc = 0.725352
Epoch 51
Validation auc = 0.722066
Epoch 52
Validation auc = 0.717840
Epoch 53
Validation auc = 0.697183
Epoch 54
Loss = 3.1271e-01, PNorm = 22.8953, GNorm = 1.8971, lr_0 = 9.2326e-04
Validation auc = 0.685446
Epoch 55
Validation auc = 0.682629
Epoch 56
Validation auc = 0.676056
Epoch 57
Validation auc = 0.687793
Epoch 58
Validation auc = 0.695305
Epoch 59
Loss = 1.9643e-01, PNorm = 23.0009, GNorm = 1.8628, lr_0 = 9.1537e-04
Validation auc = 0.707512
Epoch 60
Validation auc = 0.720188
Epoch 61
Validation auc = 0.728169
Epoch 62
Validation auc = 0.717840
Epoch 63
Validation auc = 0.695775
Epoch 64
Loss = 2.9380e-01, PNorm = 23.1118, GNorm = 3.4771, lr_0 = 9.0754e-04
Validation auc = 0.678404
Epoch 65
Validation auc = 0.676995
Epoch 66
Validation auc = 0.684977
Epoch 67
Validation auc = 0.686854
Epoch 68
Validation auc = 0.692488
Epoch 69
Loss = 2.7348e-01, PNorm = 23.2200, GNorm = 2.1688, lr_0 = 8.9978e-04
Validation auc = 0.694366
Epoch 70
Validation auc = 0.684977
Epoch 71
Validation auc = 0.679812
Epoch 72
Validation auc = 0.673709
Epoch 73
Validation auc = 0.676995
Epoch 74
Loss = 3.1986e-01, PNorm = 23.3323, GNorm = 5.1332, lr_0 = 8.9209e-04
Validation auc = 0.687793
Epoch 75
Validation auc = 0.705634
Epoch 76
Validation auc = 0.714085
Epoch 77
Validation auc = 0.711268
Epoch 78
Validation auc = 0.712207
Epoch 79
Loss = 2.3243e-01, PNorm = 23.4456, GNorm = 2.0857, lr_0 = 8.8447e-04
Validation auc = 0.713615
Epoch 80
Validation auc = 0.699531
Epoch 81
Validation auc = 0.698122
Epoch 82
Validation auc = 0.688263
Epoch 83
Validation auc = 0.690610
Epoch 84
Loss = 3.5793e-01, PNorm = 23.5699, GNorm = 4.8171, lr_0 = 8.7691e-04
Validation auc = 0.698122
Epoch 85
Validation auc = 0.699061
Epoch 86
Validation auc = 0.693897
Epoch 87
Validation auc = 0.706103
Epoch 88
Validation auc = 0.718779
Epoch 89
Loss = 3.0774e-01, PNorm = 23.6846, GNorm = 4.2564, lr_0 = 8.6941e-04
Validation auc = 0.727700
Epoch 90
Validation auc = 0.736620
Epoch 91
Validation auc = 0.738967
Epoch 92
Validation auc = 0.737559
Epoch 93
Validation auc = 0.729577
Epoch 94
Loss = 2.4888e-01, PNorm = 23.7903, GNorm = 1.4535, lr_0 = 8.6198e-04
Validation auc = 0.718779
Epoch 95
Validation auc = 0.706103
Epoch 96
Validation auc = 0.706573
Epoch 97
Validation auc = 0.698592
Epoch 98
Validation auc = 0.705164
Epoch 99
Loss = 1.9301e-01, PNorm = 23.8909, GNorm = 1.9716, lr_0 = 8.5461e-04
Validation auc = 0.713146
Epoch 100
Validation auc = 0.725822
Epoch 101
Validation auc = 0.731925
Epoch 102
Validation auc = 0.709390
Epoch 103
Validation auc = 0.691080
Epoch 104
Loss = 2.0402e-01, PNorm = 23.9944, GNorm = 1.9975, lr_0 = 8.4730e-04
Validation auc = 0.681690
Epoch 105
Validation auc = 0.665258
Epoch 106
Validation auc = 0.657277
Epoch 107
Validation auc = 0.662441
Epoch 108
Validation auc = 0.682160
Epoch 109
Loss = 1.3954e-01, PNorm = 24.0899, GNorm = 1.5335, lr_0 = 8.4006e-04
Validation auc = 0.704225
Epoch 110
Validation auc = 0.715023
Epoch 111
Validation auc = 0.723005
Epoch 112
Validation auc = 0.733803
Epoch 113
Validation auc = 0.717840
Epoch 114
Loss = 1.6154e-01, PNorm = 24.1805, GNorm = 0.9053, lr_0 = 8.3288e-04
Validation auc = 0.695775
Epoch 115
Validation auc = 0.678873
Epoch 116
Validation auc = 0.671831
Epoch 117
Validation auc = 0.678404
Epoch 118
Validation auc = 0.684977
Epoch 119
Loss = 1.8013e-01, PNorm = 24.2670, GNorm = 1.5271, lr_0 = 8.2576e-04
Validation auc = 0.697653
Epoch 120
Validation auc = 0.705634
Epoch 121
Validation auc = 0.703286
Epoch 122
Validation auc = 0.693427
Epoch 123
Validation auc = 0.689671
Epoch 124
Loss = 9.7586e-02, PNorm = 24.3538, GNorm = 0.8810, lr_0 = 8.1870e-04
Validation auc = 0.688732
Epoch 125
Validation auc = 0.689202
Epoch 126
Validation auc = 0.692958
Epoch 127
Validation auc = 0.692019
Epoch 128
Validation auc = 0.696244
Epoch 129
Loss = 1.2813e-01, PNorm = 24.4360, GNorm = 1.2182, lr_0 = 8.1170e-04
Validation auc = 0.703756
Epoch 130
Validation auc = 0.708451
Epoch 131
Validation auc = 0.715962
Epoch 132
Validation auc = 0.729577
Epoch 133
Validation auc = 0.741784
Epoch 134
Loss = 1.9171e-01, PNorm = 24.5156, GNorm = 2.5844, lr_0 = 8.0476e-04
Validation auc = 0.744601
Epoch 135
Validation auc = 0.746948
Epoch 136
Validation auc = 0.745070
Epoch 137
Validation auc = 0.736620
Epoch 138
Validation auc = 0.718779
Epoch 139
Loss = 1.2983e-01, PNorm = 24.6012, GNorm = 1.0053, lr_0 = 7.9788e-04
Validation auc = 0.704695
Epoch 140
Validation auc = 0.697653
Epoch 141
Validation auc = 0.700000
Epoch 142
Validation auc = 0.705164
Epoch 143
Validation auc = 0.714085
Epoch 144
Loss = 1.0438e-01, PNorm = 24.6761, GNorm = 0.6770, lr_0 = 7.9106e-04
Validation auc = 0.718779
Epoch 145
Validation auc = 0.727700
Epoch 146
Validation auc = 0.733803
Epoch 147
Validation auc = 0.728169
Epoch 148
Validation auc = 0.722535
Epoch 149
Loss = 2.4976e-01, PNorm = 24.7578, GNorm = 2.4779, lr_0 = 7.8430e-04
Validation auc = 0.714085
Epoch 150
Validation auc = 0.701408
Epoch 151
Validation auc = 0.705634
Epoch 152
Validation auc = 0.706103
Epoch 153
Validation auc = 0.704225
Epoch 154
Loss = 1.0471e-01, PNorm = 24.8411, GNorm = 1.2461, lr_0 = 7.7759e-04
Validation auc = 0.716432
Epoch 155
Validation auc = 0.720188
Epoch 156
Validation auc = 0.725352
Epoch 157
Validation auc = 0.731925
Epoch 158
Validation auc = 0.731925
Epoch 159
Loss = 1.1258e-01, PNorm = 24.9339, GNorm = 1.7784, lr_0 = 7.7095e-04
Validation auc = 0.727230
Epoch 160
Validation auc = 0.726761
Epoch 161
Validation auc = 0.715493
Epoch 162
Validation auc = 0.713146
Epoch 163
Validation auc = 0.704695
Epoch 164
Loss = 1.6372e-01, PNorm = 25.0345, GNorm = 0.9714, lr_0 = 7.6436e-04
Validation auc = 0.693427
Epoch 165
Validation auc = 0.685446
Epoch 166
Validation auc = 0.679343
Epoch 167
Validation auc = 0.673709
Epoch 168
Validation auc = 0.674178
Epoch 169
Loss = 1.5820e-01, PNorm = 25.1306, GNorm = 1.7129, lr_0 = 7.5782e-04
Validation auc = 0.687793
Epoch 170
Validation auc = 0.717371
Epoch 171
Validation auc = 0.737559
Epoch 172
Validation auc = 0.742254
Epoch 173
Validation auc = 0.740376
Epoch 174
Loss = 1.2950e-01, PNorm = 25.2248, GNorm = 1.2271, lr_0 = 7.5134e-04
Validation auc = 0.731925
Epoch 175
Validation auc = 0.733803
Epoch 176
Validation auc = 0.726761
Epoch 177
Validation auc = 0.719718
Epoch 178
Validation auc = 0.722066
Epoch 179
Loss = 1.7051e-01, PNorm = 25.3052, GNorm = 1.6984, lr_0 = 7.4492e-04
Validation auc = 0.720657
Epoch 180
Validation auc = 0.714554
Epoch 181
Validation auc = 0.718779
Epoch 182
Validation auc = 0.722066
Epoch 183
Validation auc = 0.718779
Epoch 184
Loss = 1.3974e-01, PNorm = 25.3846, GNorm = 1.5095, lr_0 = 7.3855e-04
Validation auc = 0.709859
Epoch 185
Validation auc = 0.709390
Epoch 186
Validation auc = 0.720657
Epoch 187
Validation auc = 0.733333
Epoch 188
Validation auc = 0.742254
Epoch 189
Loss = 1.5135e-01, PNorm = 25.4624, GNorm = 1.0741, lr_0 = 7.3224e-04
Validation auc = 0.744601
Epoch 190
Validation auc = 0.744601
Epoch 191
Validation auc = 0.735681
Epoch 192
Validation auc = 0.732864
Epoch 193
Validation auc = 0.744131
Epoch 194
Loss = 2.3003e-01, PNorm = 25.5475, GNorm = 2.6077, lr_0 = 7.2598e-04
Validation auc = 0.754460
Epoch 195
Validation auc = 0.756338
Epoch 196
Validation auc = 0.754460
Epoch 197
Validation auc = 0.753052
Epoch 198
Validation auc = 0.744131
Epoch 199
Loss = 1.5781e-01, PNorm = 25.6257, GNorm = 1.2771, lr_0 = 7.1977e-04
Validation auc = 0.742254
Epoch 200
Validation auc = 0.742723
Epoch 201
Validation auc = 0.742723
Epoch 202
Validation auc = 0.733333
Epoch 203
Validation auc = 0.725822
Epoch 204
Loss = 9.3522e-02, PNorm = 25.7061, GNorm = 0.9262, lr_0 = 7.1362e-04
Validation auc = 0.718779
Epoch 205
Validation auc = 0.705164
Epoch 206
Validation auc = 0.707042
Epoch 207
Validation auc = 0.714085
Epoch 208
Validation auc = 0.732864
Epoch 209
Loss = 8.0654e-02, PNorm = 25.7935, GNorm = 0.6889, lr_0 = 7.0752e-04
Validation auc = 0.742254
Epoch 210
Validation auc = 0.748826
Epoch 211
Validation auc = 0.746479
Epoch 212
Validation auc = 0.741784
Epoch 213
Validation auc = 0.728638
Epoch 214
Loss = 9.8671e-02, PNorm = 25.8775, GNorm = 0.9766, lr_0 = 7.0147e-04
Validation auc = 0.723944
Epoch 215
Validation auc = 0.734272
Epoch 216
Validation auc = 0.738028
Epoch 217
Validation auc = 0.741784
Epoch 218
Validation auc = 0.741784
Epoch 219
Loss = 1.8712e-01, PNorm = 25.9604, GNorm = 2.5912, lr_0 = 6.9548e-04
Validation auc = 0.744131
Epoch 220
Validation auc = 0.745540
Epoch 221
Validation auc = 0.745070
Epoch 222
Validation auc = 0.746479
Epoch 223
Validation auc = 0.742723
Epoch 224
Loss = 1.5870e-01, PNorm = 26.0347, GNorm = 0.9756, lr_0 = 6.8953e-04
Validation auc = 0.728638
Epoch 225
Validation auc = 0.725822
Epoch 226
Validation auc = 0.730516
Epoch 227
Validation auc = 0.734272
Epoch 228
Validation auc = 0.732864
Epoch 229
Loss = 9.5915e-02, PNorm = 26.0988, GNorm = 1.2739, lr_0 = 6.8364e-04
Validation auc = 0.732394
Epoch 230
Validation auc = 0.724883
Epoch 231
Validation auc = 0.724883
Epoch 232
Validation auc = 0.723005
Epoch 233
Validation auc = 0.721596
Epoch 234
Loss = 1.1423e-01, PNorm = 26.1660, GNorm = 1.2443, lr_0 = 6.7779e-04
Validation auc = 0.725822
Epoch 235
Validation auc = 0.730986
Epoch 236
Validation auc = 0.742254
Epoch 237
Validation auc = 0.748826
Epoch 238
Validation auc = 0.735681
Epoch 239
Loss = 2.2425e-01, PNorm = 26.2281, GNorm = 1.1870, lr_0 = 6.7200e-04
Validation auc = 0.723944
Epoch 240
Validation auc = 0.712676
Epoch 241
Validation auc = 0.707981
Epoch 242
Validation auc = 0.713146
Epoch 243
Validation auc = 0.715962
Epoch 244
Loss = 1.8642e-01, PNorm = 26.2964, GNorm = 2.4596, lr_0 = 6.6625e-04
Validation auc = 0.725352
Epoch 245
Validation auc = 0.730516
Epoch 246
Validation auc = 0.737559
Epoch 247
Validation auc = 0.747418
Epoch 248
Validation auc = 0.748826
Epoch 249
Loss = 1.5111e-01, PNorm = 26.3614, GNorm = 2.1062, lr_0 = 6.6056e-04
Validation auc = 0.743192
Epoch 250
Validation auc = 0.744601
Epoch 251
Validation auc = 0.747887
Epoch 252
Validation auc = 0.757746
Epoch 253
Validation auc = 0.764319
Epoch 254
Loss = 1.0340e-01, PNorm = 26.4427, GNorm = 1.9398, lr_0 = 6.5491e-04
Validation auc = 0.765258
Epoch 255
Validation auc = 0.752582
Epoch 256
Validation auc = 0.744131
Epoch 257
Validation auc = 0.743662
Epoch 258
Validation auc = 0.753052
Epoch 259
Loss = 1.2580e-01, PNorm = 26.5175, GNorm = 1.2096, lr_0 = 6.4931e-04
Validation auc = 0.761502
Epoch 260
Validation auc = 0.772770
Epoch 261
Validation auc = 0.778404
Epoch 262
Validation auc = 0.777465
Epoch 263
Validation auc = 0.773709
Epoch 264
Loss = 1.6889e-01, PNorm = 26.5788, GNorm = 1.1063, lr_0 = 6.4376e-04
Validation auc = 0.766197
Epoch 265
Validation auc = 0.755399
Epoch 266
Validation auc = 0.743192
Epoch 267
Validation auc = 0.733333
Epoch 268
Validation auc = 0.730047
Epoch 269
Loss = 1.2606e-01, PNorm = 26.6353, GNorm = 2.5254, lr_0 = 6.3826e-04
Validation auc = 0.740845
Epoch 270
Validation auc = 0.750704
Epoch 271
Validation auc = 0.765728
Epoch 272
Validation auc = 0.765258
Epoch 273
Validation auc = 0.761033
Epoch 274
Loss = 6.9131e-02, PNorm = 26.6932, GNorm = 1.0030, lr_0 = 6.3280e-04
Validation auc = 0.757277
Epoch 275
Validation auc = 0.746948
Epoch 276
Validation auc = 0.739437
Epoch 277
Validation auc = 0.740376
Epoch 278
Validation auc = 0.744131
Epoch 279
Loss = 1.2177e-01, PNorm = 26.7483, GNorm = 1.9606, lr_0 = 6.2739e-04
Validation auc = 0.749296
Epoch 280
Validation auc = 0.745070
Epoch 281
Validation auc = 0.745070
Epoch 282
Validation auc = 0.749765
Epoch 283
Validation auc = 0.749296
Epoch 284
Loss = 1.0686e-01, PNorm = 26.8059, GNorm = 1.0330, lr_0 = 6.2203e-04
Validation auc = 0.742254
Epoch 285
Validation auc = 0.736150
Epoch 286
Validation auc = 0.730986
Epoch 287
Validation auc = 0.734272
Epoch 288
Validation auc = 0.736150
Epoch 289
Loss = 7.4636e-02, PNorm = 26.8633, GNorm = 0.9188, lr_0 = 6.1671e-04
Validation auc = 0.740845
Epoch 290
Validation auc = 0.746009
Epoch 291
Validation auc = 0.747418
Epoch 292
Validation auc = 0.743192
Epoch 293
Validation auc = 0.739906
Epoch 294
Loss = 1.6357e-01, PNorm = 26.9325, GNorm = 1.5991, lr_0 = 6.1144e-04
Validation auc = 0.735681
Epoch 295
Validation auc = 0.734272
Epoch 296
Validation auc = 0.738028
Epoch 297
Validation auc = 0.749765
Epoch 298
Validation auc = 0.755399
Epoch 299
Loss = 8.0619e-02, PNorm = 26.9938, GNorm = 1.4356, lr_0 = 6.0621e-04
Validation auc = 0.759624
Model 0 best validation auc = 0.784038 on epoch 7
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.930765
Ensemble test auc = 0.930765
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 362,401
Moving model to cuda
Epoch 0
Validation auc = 0.588732
Epoch 1
Validation auc = 0.748826
Epoch 2
Validation auc = 0.754460
Epoch 3
Validation auc = 0.756338
Epoch 4
Loss = 6.5493e-01, PNorm = 21.9933, GNorm = 2.9410, lr_0 = 6.5000e-04
Validation auc = 0.773239
Epoch 5
Validation auc = 0.792488
Epoch 6
Validation auc = 0.805634
Epoch 7
Validation auc = 0.746479
Epoch 8
Validation auc = 0.719718
Epoch 9
Loss = 4.7018e-01, PNorm = 22.0561, GNorm = 5.1006, lr_0 = 9.9743e-04
Validation auc = 0.734742
Epoch 10
Validation auc = 0.740376
Epoch 11
Validation auc = 0.741315
Epoch 12
Validation auc = 0.750235
Epoch 13
Validation auc = 0.742723
Epoch 14
Loss = 5.0895e-01, PNorm = 22.1391, GNorm = 2.5901, lr_0 = 9.8890e-04
Validation auc = 0.720657
Epoch 15
Validation auc = 0.701408
Epoch 16
Validation auc = 0.697653
Epoch 17
Validation auc = 0.698122
Epoch 18
Validation auc = 0.692019
Epoch 19
Loss = 4.6039e-01, PNorm = 22.2270, GNorm = 3.4151, lr_0 = 9.8045e-04
Validation auc = 0.683099
Epoch 20
Validation auc = 0.669484
Epoch 21
Validation auc = 0.662441
Epoch 22
Validation auc = 0.670892
Epoch 23
Validation auc = 0.676526
Epoch 24
Loss = 2.9278e-01, PNorm = 22.3106, GNorm = 2.4118, lr_0 = 9.7207e-04
Validation auc = 0.682160
Epoch 25
Validation auc = 0.682629
Epoch 26
Validation auc = 0.687324
Epoch 27
Validation auc = 0.690610
Epoch 28
Validation auc = 0.699531
Epoch 29
Loss = 3.2900e-01, PNorm = 22.3969, GNorm = 1.6140, lr_0 = 9.6376e-04
Validation auc = 0.703756
Epoch 30
Validation auc = 0.698122
Epoch 31
Validation auc = 0.699531
Epoch 32
Validation auc = 0.692019
Epoch 33
Validation auc = 0.672300
Epoch 34
Loss = 2.8153e-01, PNorm = 22.4846, GNorm = 1.7272, lr_0 = 9.5552e-04
Validation auc = 0.669484
Epoch 35
Validation auc = 0.670892
Epoch 36
Validation auc = 0.694836
Epoch 37
Validation auc = 0.708920
Epoch 38
Validation auc = 0.731925
Epoch 39
Loss = 3.2453e-01, PNorm = 22.5691, GNorm = 1.7074, lr_0 = 9.4735e-04
Validation auc = 0.729108
Epoch 40
Validation auc = 0.720188
Epoch 41
Validation auc = 0.714554
Epoch 42
Validation auc = 0.712207
Epoch 43
Validation auc = 0.709390
Epoch 44
Loss = 2.9598e-01, PNorm = 22.6619, GNorm = 3.8807, lr_0 = 9.3925e-04
Validation auc = 0.714085
Epoch 45
Validation auc = 0.720188
Epoch 46
Validation auc = 0.729108
Epoch 47
Validation auc = 0.722535
Epoch 48
Validation auc = 0.719718
Epoch 49
Loss = 2.3993e-01, PNorm = 22.7537, GNorm = 2.6071, lr_0 = 9.3122e-04
Validation auc = 0.723474
Epoch 50
Validation auc = 0.719718
Epoch 51
Validation auc = 0.702347
Epoch 52
Validation auc = 0.696244
Epoch 53
Validation auc = 0.705634
Epoch 54
Loss = 2.1988e-01, PNorm = 22.8548, GNorm = 2.5378, lr_0 = 9.2326e-04
Validation auc = 0.718310
Epoch 55
Validation auc = 0.740845
Epoch 56
Validation auc = 0.738498
Epoch 57
Validation auc = 0.740845
Epoch 58
Validation auc = 0.735681
Epoch 59
Loss = 2.0710e-01, PNorm = 22.9562, GNorm = 3.8101, lr_0 = 9.1537e-04
Validation auc = 0.731455
Epoch 60
Validation auc = 0.728169
Epoch 61
Validation auc = 0.725352
Epoch 62
Validation auc = 0.727230
Epoch 63
Validation auc = 0.733803
Epoch 64
Loss = 3.0532e-01, PNorm = 23.0593, GNorm = 2.4532, lr_0 = 9.0754e-04
Validation auc = 0.732864
Epoch 65
Validation auc = 0.729577
Epoch 66
Validation auc = 0.733803
Epoch 67
Validation auc = 0.729577
Epoch 68
Validation auc = 0.721596
Epoch 69
Loss = 2.2923e-01, PNorm = 23.1478, GNorm = 2.3957, lr_0 = 8.9978e-04
Validation auc = 0.701408
Epoch 70
Validation auc = 0.690141
Epoch 71
Validation auc = 0.683099
Epoch 72
Validation auc = 0.676526
Epoch 73
Validation auc = 0.678873
Epoch 74
Loss = 2.1013e-01, PNorm = 23.2362, GNorm = 2.3098, lr_0 = 8.9209e-04
Validation auc = 0.687793
Epoch 75
Validation auc = 0.714085
Epoch 76
Validation auc = 0.733333
Epoch 77
Validation auc = 0.746009
Epoch 78
Validation auc = 0.758685
Epoch 79
Loss = 1.9643e-01, PNorm = 23.3295, GNorm = 1.9990, lr_0 = 8.8447e-04
Validation auc = 0.764789
Epoch 80
Validation auc = 0.772300
Epoch 81
Validation auc = 0.742723
Epoch 82
Validation auc = 0.728638
Epoch 83
Validation auc = 0.713615
Epoch 84
Loss = 2.3574e-01, PNorm = 23.4284, GNorm = 2.2603, lr_0 = 8.7691e-04
Validation auc = 0.703756
Epoch 85
Validation auc = 0.700469
Epoch 86
Validation auc = 0.712676
Epoch 87
Validation auc = 0.725352
Epoch 88
Validation auc = 0.729577
Epoch 89
Loss = 2.5188e-01, PNorm = 23.5265, GNorm = 2.4476, lr_0 = 8.6941e-04
Validation auc = 0.730047
Epoch 90
Validation auc = 0.730047
Epoch 91
Validation auc = 0.738028
Epoch 92
Validation auc = 0.745540
Epoch 93
Validation auc = 0.751643
Epoch 94
Loss = 1.6443e-01, PNorm = 23.6288, GNorm = 1.0188, lr_0 = 8.6198e-04
Validation auc = 0.750704
Epoch 95
Validation auc = 0.743662
Epoch 96
Validation auc = 0.734272
Epoch 97
Validation auc = 0.724883
Epoch 98
Validation auc = 0.706103
Epoch 99
Loss = 1.9980e-01, PNorm = 23.7296, GNorm = 1.9645, lr_0 = 8.5461e-04
Validation auc = 0.690141
Epoch 100
Validation auc = 0.697653
Epoch 101
Validation auc = 0.687793
Epoch 102
Validation auc = 0.700000
Epoch 103
Validation auc = 0.722066
Epoch 104
Loss = 1.6392e-01, PNorm = 23.8283, GNorm = 1.4602, lr_0 = 8.4730e-04
Validation auc = 0.736620
Epoch 105
Validation auc = 0.740376
Epoch 106
Validation auc = 0.742723
Epoch 107
Validation auc = 0.748826
Epoch 108
Validation auc = 0.749296
Epoch 109
Loss = 2.2615e-01, PNorm = 23.9294, GNorm = 2.2417, lr_0 = 8.4006e-04
Validation auc = 0.746479
Epoch 110
Validation auc = 0.734272
Epoch 111
Validation auc = 0.710329
Epoch 112
Validation auc = 0.692958
Epoch 113
Validation auc = 0.689671
Epoch 114
Loss = 1.5704e-01, PNorm = 24.0246, GNorm = 1.8639, lr_0 = 8.3288e-04
Validation auc = 0.715023
Epoch 115
Validation auc = 0.732394
Epoch 116
Validation auc = 0.746479
Epoch 117
Validation auc = 0.749765
Epoch 118
Validation auc = 0.741315
Epoch 119
Loss = 2.5236e-01, PNorm = 24.1214, GNorm = 3.0697, lr_0 = 8.2576e-04
Validation auc = 0.738498
Epoch 120
Validation auc = 0.730047
Epoch 121
Validation auc = 0.721596
Epoch 122
Validation auc = 0.719249
Epoch 123
Validation auc = 0.717840
Epoch 124
Loss = 1.6378e-01, PNorm = 24.2402, GNorm = 2.0512, lr_0 = 8.1870e-04
Validation auc = 0.718779
Epoch 125
Validation auc = 0.726761
Epoch 126
Validation auc = 0.724883
Epoch 127
Validation auc = 0.717840
Epoch 128
Validation auc = 0.712207
Epoch 129
Loss = 1.7680e-01, PNorm = 24.3370, GNorm = 0.9542, lr_0 = 8.1170e-04
Validation auc = 0.706103
Epoch 130
Validation auc = 0.692488
Epoch 131
Validation auc = 0.690141
Epoch 132
Validation auc = 0.697653
Epoch 133
Validation auc = 0.721596
Epoch 134
Loss = 2.0585e-01, PNorm = 24.4264, GNorm = 2.5521, lr_0 = 8.0476e-04
Validation auc = 0.755869
Epoch 135
Validation auc = 0.769953
Epoch 136
Validation auc = 0.777465
Epoch 137
Validation auc = 0.778873
Epoch 138
Validation auc = 0.776995
Epoch 139
Loss = 3.0581e-01, PNorm = 24.5178, GNorm = 2.6787, lr_0 = 7.9788e-04
Validation auc = 0.758216
Epoch 140
Validation auc = 0.749296
Epoch 141
Validation auc = 0.724883
Epoch 142
Validation auc = 0.705164
Epoch 143
Validation auc = 0.701408
Epoch 144
Loss = 2.1872e-01, PNorm = 24.6080, GNorm = 1.7251, lr_0 = 7.9106e-04
Validation auc = 0.710798
Epoch 145
Validation auc = 0.724413
Epoch 146
Validation auc = 0.742723
Epoch 147
Validation auc = 0.751174
Epoch 148
Validation auc = 0.754460
Epoch 149
Loss = 1.4751e-01, PNorm = 24.7057, GNorm = 0.9497, lr_0 = 7.8430e-04
Validation auc = 0.758216
Epoch 150
Validation auc = 0.732864
Epoch 151
Validation auc = 0.718779
Epoch 152
Validation auc = 0.707981
Epoch 153
Validation auc = 0.701408
Epoch 154
Loss = 2.5077e-01, PNorm = 24.7976, GNorm = 2.0139, lr_0 = 7.7759e-04
Validation auc = 0.712676
Epoch 155
Validation auc = 0.723474
Epoch 156
Validation auc = 0.734742
Epoch 157
Validation auc = 0.739437
Epoch 158
Validation auc = 0.745070
Epoch 159
Loss = 1.5555e-01, PNorm = 24.8875, GNorm = 1.6006, lr_0 = 7.7095e-04
Validation auc = 0.751643
Epoch 160
Validation auc = 0.742254
Epoch 161
Validation auc = 0.736620
Epoch 162
Validation auc = 0.730986
Epoch 163
Validation auc = 0.731925
Epoch 164
Loss = 1.1439e-01, PNorm = 24.9737, GNorm = 0.9916, lr_0 = 7.6436e-04
Validation auc = 0.721596
Epoch 165
Validation auc = 0.714554
Epoch 166
Validation auc = 0.723474
Epoch 167
Validation auc = 0.728169
Epoch 168
Validation auc = 0.732394
Epoch 169
Loss = 1.8218e-01, PNorm = 25.0736, GNorm = 2.4958, lr_0 = 7.5782e-04
Validation auc = 0.731925
Epoch 170
Validation auc = 0.730516
Epoch 171
Validation auc = 0.718310
Epoch 172
Validation auc = 0.703756
Epoch 173
Validation auc = 0.703756
Epoch 174
Loss = 2.1934e-01, PNorm = 25.1631, GNorm = 2.0970, lr_0 = 7.5134e-04
Validation auc = 0.712676
Epoch 175
Validation auc = 0.717371
Epoch 176
Validation auc = 0.721596
Epoch 177
Validation auc = 0.729108
Epoch 178
Validation auc = 0.724413
Epoch 179
Loss = 1.2970e-01, PNorm = 25.2413, GNorm = 0.8929, lr_0 = 7.4492e-04
Validation auc = 0.715962
Epoch 180
Validation auc = 0.709859
Epoch 181
Validation auc = 0.711268
Epoch 182
Validation auc = 0.714085
Epoch 183
Validation auc = 0.720657
Epoch 184
Loss = 8.9634e-02, PNorm = 25.3195, GNorm = 0.6784, lr_0 = 7.3855e-04
Validation auc = 0.729108
Epoch 185
Validation auc = 0.738028
Epoch 186
Validation auc = 0.742254
Epoch 187
Validation auc = 0.745070
Epoch 188
Validation auc = 0.748826
Epoch 189
Loss = 1.0661e-01, PNorm = 25.3926, GNorm = 0.9845, lr_0 = 7.3224e-04
Validation auc = 0.749296
Epoch 190
Validation auc = 0.748357
Epoch 191
Validation auc = 0.743192
Epoch 192
Validation auc = 0.742254
Epoch 193
Validation auc = 0.741315
Epoch 194
Loss = 1.4752e-01, PNorm = 25.4594, GNorm = 1.3537, lr_0 = 7.2598e-04
Validation auc = 0.739906
Epoch 195
Validation auc = 0.735211
Epoch 196
Validation auc = 0.730047
Epoch 197
Validation auc = 0.723474
Epoch 198
Validation auc = 0.720188
Epoch 199
Loss = 1.3134e-01, PNorm = 25.5236, GNorm = 1.3056, lr_0 = 7.1977e-04
Validation auc = 0.723005
Epoch 200
Validation auc = 0.736620
Epoch 201
Validation auc = 0.742254
Epoch 202
Validation auc = 0.749765
Epoch 203
Validation auc = 0.753521
Epoch 204
Loss = 1.3378e-01, PNorm = 25.5924, GNorm = 0.9483, lr_0 = 7.1362e-04
Validation auc = 0.754460
Epoch 205
Validation auc = 0.748826
Epoch 206
Validation auc = 0.737559
Epoch 207
Validation auc = 0.732394
Epoch 208
Validation auc = 0.726761
Epoch 209
Loss = 7.9725e-02, PNorm = 25.6558, GNorm = 0.9479, lr_0 = 7.0752e-04
Validation auc = 0.724883
Epoch 210
Validation auc = 0.718779
Epoch 211
Validation auc = 0.719718
Epoch 212
Validation auc = 0.720657
Epoch 213
Validation auc = 0.724883
Epoch 214
Loss = 1.4557e-01, PNorm = 25.7186, GNorm = 1.9065, lr_0 = 7.0147e-04
Validation auc = 0.730047
Epoch 215
Validation auc = 0.726291
Epoch 216
Validation auc = 0.726761
Epoch 217
Validation auc = 0.729577
Epoch 218
Validation auc = 0.729577
Epoch 219
Loss = 1.0544e-01, PNorm = 25.7854, GNorm = 0.6016, lr_0 = 6.9548e-04
Validation auc = 0.735681
Epoch 220
Validation auc = 0.737559
Epoch 221
Validation auc = 0.737559
Epoch 222
Validation auc = 0.739906
Epoch 223
Validation auc = 0.736150
Epoch 224
Loss = 1.2131e-01, PNorm = 25.8577, GNorm = 0.9664, lr_0 = 6.8953e-04
Validation auc = 0.738028
Epoch 225
Validation auc = 0.746009
Epoch 226
Validation auc = 0.747887
Epoch 227
Validation auc = 0.748357
Epoch 228
Validation auc = 0.750235
Epoch 229
Loss = 8.4266e-02, PNorm = 25.9242, GNorm = 1.3688, lr_0 = 6.8364e-04
Validation auc = 0.747887
Epoch 230
Validation auc = 0.741315
Epoch 231
Validation auc = 0.732864
Epoch 232
Validation auc = 0.732864
Epoch 233
Validation auc = 0.733333
Epoch 234
Loss = 1.9266e-01, PNorm = 25.9962, GNorm = 1.6640, lr_0 = 6.7779e-04
Validation auc = 0.729108
Epoch 235
Validation auc = 0.730047
Epoch 236
Validation auc = 0.736620
Epoch 237
Validation auc = 0.749296
Epoch 238
Validation auc = 0.756338
Epoch 239
Loss = 1.6564e-01, PNorm = 26.0578, GNorm = 1.6925, lr_0 = 6.7200e-04
Validation auc = 0.761972
Epoch 240
Validation auc = 0.764319
Epoch 241
Validation auc = 0.765258
Epoch 242
Validation auc = 0.741784
Epoch 243
Validation auc = 0.734742
Epoch 244
Loss = 1.0555e-01, PNorm = 26.1291, GNorm = 1.0530, lr_0 = 6.6625e-04
Validation auc = 0.731925
Epoch 245
Validation auc = 0.738028
Epoch 246
Validation auc = 0.745070
Epoch 247
Validation auc = 0.750235
Epoch 248
Validation auc = 0.750235
Epoch 249
Loss = 1.1372e-01, PNorm = 26.1889, GNorm = 1.4654, lr_0 = 6.6056e-04
Validation auc = 0.749765
Epoch 250
Validation auc = 0.737559
Epoch 251
Validation auc = 0.725352
Epoch 252
Validation auc = 0.723944
Epoch 253
Validation auc = 0.720657
Epoch 254
Loss = 1.3158e-01, PNorm = 26.2483, GNorm = 3.9745, lr_0 = 6.5491e-04
Validation auc = 0.721596
Epoch 255
Validation auc = 0.724413
Epoch 256
Validation auc = 0.734272
Epoch 257
Validation auc = 0.738498
Epoch 258
Validation auc = 0.733333
Epoch 259
Loss = 8.9596e-02, PNorm = 26.3119, GNorm = 2.6920, lr_0 = 6.4931e-04
Validation auc = 0.727230
Epoch 260
Validation auc = 0.726291
Epoch 261
Validation auc = 0.729577
Epoch 262
Validation auc = 0.730986
Epoch 263
Validation auc = 0.733803
Epoch 264
Loss = 5.0993e-02, PNorm = 26.3842, GNorm = 0.7501, lr_0 = 6.4376e-04
Validation auc = 0.740376
Epoch 265
Validation auc = 0.747418
Epoch 266
Validation auc = 0.750704
Epoch 267
Validation auc = 0.754460
Epoch 268
Validation auc = 0.751643
Epoch 269
Loss = 1.0546e-01, PNorm = 26.4510, GNorm = 2.2041, lr_0 = 6.3826e-04
Validation auc = 0.746948
Epoch 270
Validation auc = 0.746479
Epoch 271
Validation auc = 0.748826
Epoch 272
Validation auc = 0.752113
Epoch 273
Validation auc = 0.754460
Epoch 274
Loss = 1.3566e-01, PNorm = 26.5226, GNorm = 1.6799, lr_0 = 6.3280e-04
Validation auc = 0.749765
Epoch 275
Validation auc = 0.752113
Epoch 276
Validation auc = 0.748826
Epoch 277
Validation auc = 0.739906
Epoch 278
Validation auc = 0.734272
Epoch 279
Loss = 1.0258e-01, PNorm = 26.5918, GNorm = 0.6143, lr_0 = 6.2739e-04
Validation auc = 0.723944
Epoch 280
Validation auc = 0.724883
Epoch 281
Validation auc = 0.733803
Epoch 282
Validation auc = 0.739906
Epoch 283
Validation auc = 0.748357
Epoch 284
Loss = 1.2418e-01, PNorm = 26.6542, GNorm = 1.4963, lr_0 = 6.2203e-04
Validation auc = 0.756808
Epoch 285
Validation auc = 0.755399
Epoch 286
Validation auc = 0.754930
Epoch 287
Validation auc = 0.757746
Epoch 288
Validation auc = 0.757746
Epoch 289
Loss = 6.1539e-02, PNorm = 26.7237, GNorm = 1.5329, lr_0 = 6.1671e-04
Validation auc = 0.760094
Epoch 290
Validation auc = 0.760563
Epoch 291
Validation auc = 0.753991
Epoch 292
Validation auc = 0.753521
Epoch 293
Validation auc = 0.751174
Epoch 294
Loss = 1.1555e-01, PNorm = 26.7842, GNorm = 2.1337, lr_0 = 6.1144e-04
Validation auc = 0.754930
Epoch 295
Validation auc = 0.761502
Epoch 296
Validation auc = 0.766667
Epoch 297
Validation auc = 0.767606
Epoch 298
Validation auc = 0.757746
Epoch 299
Loss = 5.8834e-02, PNorm = 26.8454, GNorm = 0.4677, lr_0 = 6.0621e-04
Validation auc = 0.743662
Model 0 best validation auc = 0.805634 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.924142
Ensemble test auc = 0.924142
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 362,401
Moving model to cuda
Epoch 0
Validation auc = 0.558216
Epoch 1
Validation auc = 0.739906
Epoch 2
Validation auc = 0.750704
Epoch 3
Validation auc = 0.767136
Epoch 4
Loss = 8.5265e-01, PNorm = 21.9924, GNorm = 7.1122, lr_0 = 6.5000e-04
Validation auc = 0.777465
Epoch 5
Validation auc = 0.773239
Epoch 6
Validation auc = 0.745540
Epoch 7
Validation auc = 0.704225
Epoch 8
Validation auc = 0.690141
Epoch 9
Loss = 4.4853e-01, PNorm = 22.0480, GNorm = 1.9059, lr_0 = 9.9743e-04
Validation auc = 0.676526
Epoch 10
Validation auc = 0.676056
Epoch 11
Validation auc = 0.698122
Epoch 12
Validation auc = 0.730516
Epoch 13
Validation auc = 0.763380
Epoch 14
Loss = 3.4015e-01, PNorm = 22.1348, GNorm = 2.1027, lr_0 = 9.8890e-04
Validation auc = 0.781221
Epoch 15
Validation auc = 0.769484
Epoch 16
Validation auc = 0.747418
Epoch 17
Validation auc = 0.718310
Epoch 18
Validation auc = 0.693427
Epoch 19
Loss = 3.1965e-01, PNorm = 22.2235, GNorm = 1.9977, lr_0 = 9.8045e-04
Validation auc = 0.693427
Epoch 20
Validation auc = 0.695775
Epoch 21
Validation auc = 0.703756
Epoch 22
Validation auc = 0.705164
Epoch 23
Validation auc = 0.716432
Epoch 24
Loss = 2.9651e-01, PNorm = 22.3174, GNorm = 1.9921, lr_0 = 9.7207e-04
Validation auc = 0.719718
Epoch 25
Validation auc = 0.716432
Epoch 26
Validation auc = 0.724413
Epoch 27
Validation auc = 0.720188
Epoch 28
Validation auc = 0.694366
Epoch 29
Loss = 2.7680e-01, PNorm = 22.4128, GNorm = 1.5672, lr_0 = 9.6376e-04
Validation auc = 0.679343
Epoch 30
Validation auc = 0.674178
Epoch 31
Validation auc = 0.685915
Epoch 32
Validation auc = 0.701878
Epoch 33
Validation auc = 0.730986
Epoch 34
Loss = 3.4596e-01, PNorm = 22.5027, GNorm = 2.3273, lr_0 = 9.5552e-04
Validation auc = 0.747418
Epoch 35
Validation auc = 0.741315
Epoch 36
Validation auc = 0.718310
Epoch 37
Validation auc = 0.715962
Epoch 38
Validation auc = 0.710329
Epoch 39
Loss = 3.3228e-01, PNorm = 22.5913, GNorm = 3.0598, lr_0 = 9.4735e-04
Validation auc = 0.706573
Epoch 40
Validation auc = 0.697653
Epoch 41
Validation auc = 0.699531
Epoch 42
Validation auc = 0.700000
Epoch 43
Validation auc = 0.688263
Epoch 44
Loss = 2.8517e-01, PNorm = 22.6886, GNorm = 2.7956, lr_0 = 9.3925e-04
Validation auc = 0.685446
Epoch 45
Validation auc = 0.679812
Epoch 46
Validation auc = 0.669953
Epoch 47
Validation auc = 0.675587
Epoch 48
Validation auc = 0.679812
Epoch 49
Loss = 2.3200e-01, PNorm = 22.7883, GNorm = 1.9692, lr_0 = 9.3122e-04
Validation auc = 0.687324
Epoch 50
Validation auc = 0.704695
Epoch 51
Validation auc = 0.717840
Epoch 52
Validation auc = 0.738967
Epoch 53
Validation auc = 0.725352
Epoch 54
Loss = 2.7167e-01, PNorm = 22.8884, GNorm = 1.9449, lr_0 = 9.2326e-04
Validation auc = 0.696714
Epoch 55
Validation auc = 0.684507
Epoch 56
Validation auc = 0.689671
Epoch 57
Validation auc = 0.692488
Epoch 58
Validation auc = 0.691549
Epoch 59
Loss = 3.0879e-01, PNorm = 22.9915, GNorm = 1.6858, lr_0 = 9.1537e-04
Validation auc = 0.698122
Epoch 60
Validation auc = 0.719249
Epoch 61
Validation auc = 0.718310
Epoch 62
Validation auc = 0.703756
Epoch 63
Validation auc = 0.703756
Epoch 64
Loss = 2.7054e-01, PNorm = 23.0889, GNorm = 2.9261, lr_0 = 9.0754e-04
Validation auc = 0.710798
Epoch 65
Validation auc = 0.708920
Epoch 66
Validation auc = 0.707981
Epoch 67
Validation auc = 0.698592
Epoch 68
Validation auc = 0.686385
Epoch 69
Loss = 1.8778e-01, PNorm = 23.1983, GNorm = 2.4796, lr_0 = 8.9978e-04
Validation auc = 0.691549
Epoch 70
Validation auc = 0.690610
Epoch 71
Validation auc = 0.715493
Epoch 72
Validation auc = 0.740376
Epoch 73
Validation auc = 0.728169
Epoch 74
Loss = 2.6121e-01, PNorm = 23.2992, GNorm = 3.1222, lr_0 = 8.9209e-04
Validation auc = 0.720188
Epoch 75
Validation auc = 0.702347
Epoch 76
Validation auc = 0.693427
Epoch 77
Validation auc = 0.678873
Epoch 78
Validation auc = 0.676995
Epoch 79
Loss = 1.9956e-01, PNorm = 23.4045, GNorm = 2.9409, lr_0 = 8.8447e-04
Validation auc = 0.697183
Epoch 80
Validation auc = 0.718310
Epoch 81
Validation auc = 0.733803
Epoch 82
Validation auc = 0.737559
Epoch 83
Validation auc = 0.744131
Epoch 84
Loss = 3.0496e-01, PNorm = 23.5072, GNorm = 1.9611, lr_0 = 8.7691e-04
Validation auc = 0.741315
Epoch 85
Validation auc = 0.731455
Epoch 86
Validation auc = 0.718779
Epoch 87
Validation auc = 0.715962
Epoch 88
Validation auc = 0.708451
Epoch 89
Loss = 1.7454e-01, PNorm = 23.6053, GNorm = 1.1799, lr_0 = 8.6941e-04
Validation auc = 0.704225
Epoch 90
Validation auc = 0.705164
Epoch 91
Validation auc = 0.698122
Epoch 92
Validation auc = 0.695305
Epoch 93
Validation auc = 0.690141
Epoch 94
Loss = 2.0531e-01, PNorm = 23.7069, GNorm = 3.3361, lr_0 = 8.6198e-04
Validation auc = 0.694366
Epoch 95
Validation auc = 0.701878
Epoch 96
Validation auc = 0.706573
Epoch 97
Validation auc = 0.707981
Epoch 98
Validation auc = 0.704225
Epoch 99
Loss = 1.8153e-01, PNorm = 23.7987, GNorm = 2.3531, lr_0 = 8.5461e-04
Validation auc = 0.694836
Epoch 100
Validation auc = 0.692488
Epoch 101
Validation auc = 0.697653
Epoch 102
Validation auc = 0.734742
Epoch 103
Validation auc = 0.749296
Epoch 104
Loss = 1.8325e-01, PNorm = 23.8953, GNorm = 1.7963, lr_0 = 8.4730e-04
Validation auc = 0.753052
Epoch 105
Validation auc = 0.746948
Epoch 106
Validation auc = 0.723005
Epoch 107
Validation auc = 0.708451
Epoch 108
Validation auc = 0.706103
Epoch 109
Loss = 1.2899e-01, PNorm = 23.9884, GNorm = 1.2044, lr_0 = 8.4006e-04
Validation auc = 0.708451
Epoch 110
Validation auc = 0.712207
Epoch 111
Validation auc = 0.724883
Epoch 112
Validation auc = 0.722535
Epoch 113
Validation auc = 0.724883
Epoch 114
Loss = 2.2674e-01, PNorm = 24.0798, GNorm = 1.3972, lr_0 = 8.3288e-04
Validation auc = 0.720657
Epoch 115
Validation auc = 0.724413
Epoch 116
Validation auc = 0.725352
Epoch 117
Validation auc = 0.735681
Epoch 118
Validation auc = 0.743192
Epoch 119
Loss = 1.7184e-01, PNorm = 24.1620, GNorm = 0.8516, lr_0 = 8.2576e-04
Validation auc = 0.741784
Epoch 120
Validation auc = 0.732864
Epoch 121
Validation auc = 0.738028
Epoch 122
Validation auc = 0.734272
Epoch 123
Validation auc = 0.733333
Epoch 124
Loss = 1.3657e-01, PNorm = 24.2509, GNorm = 0.8780, lr_0 = 8.1870e-04
Validation auc = 0.725352
Epoch 125
Validation auc = 0.722066
Epoch 126
Validation auc = 0.709859
Epoch 127
Validation auc = 0.697183
Epoch 128
Validation auc = 0.688732
Epoch 129
Loss = 1.4975e-01, PNorm = 24.3359, GNorm = 2.0005, lr_0 = 8.1170e-04
Validation auc = 0.691080
Epoch 130
Validation auc = 0.709859
Epoch 131
Validation auc = 0.720657
Epoch 132
Validation auc = 0.710329
Epoch 133
Validation auc = 0.721596
Epoch 134
Loss = 1.4684e-01, PNorm = 24.4319, GNorm = 0.8340, lr_0 = 8.0476e-04
Validation auc = 0.732864
Epoch 135
Validation auc = 0.739437
Epoch 136
Validation auc = 0.741784
Epoch 137
Validation auc = 0.750704
Epoch 138
Validation auc = 0.746479
Epoch 139
Loss = 1.5922e-01, PNorm = 24.5283, GNorm = 1.0273, lr_0 = 7.9788e-04
Validation auc = 0.737559
Epoch 140
Validation auc = 0.724413
Epoch 141
Validation auc = 0.719718
Epoch 142
Validation auc = 0.722535
Epoch 143
Validation auc = 0.732394
Epoch 144
Loss = 1.0694e-01, PNorm = 24.6284, GNorm = 1.3944, lr_0 = 7.9106e-04
Validation auc = 0.750235
Epoch 145
Validation auc = 0.756808
Epoch 146
Validation auc = 0.762911
Epoch 147
Validation auc = 0.751643
Epoch 148
Validation auc = 0.737089
Epoch 149
Loss = 2.4241e-01, PNorm = 24.7379, GNorm = 1.0525, lr_0 = 7.8430e-04
Validation auc = 0.705164
Epoch 150
Validation auc = 0.681221
Epoch 151
Validation auc = 0.668545
Epoch 152
Validation auc = 0.678873
Epoch 153
Validation auc = 0.695305
Epoch 154
Loss = 2.0151e-01, PNorm = 24.8537, GNorm = 1.0391, lr_0 = 7.7759e-04
Validation auc = 0.729577
Epoch 155
Validation auc = 0.760094
Epoch 156
Validation auc = 0.763850
Epoch 157
Validation auc = 0.762911
Epoch 158
Validation auc = 0.754460
Epoch 159
Loss = 1.6156e-01, PNorm = 24.9589, GNorm = 2.3136, lr_0 = 7.7095e-04
Validation auc = 0.753991
Epoch 160
Validation auc = 0.755399
Epoch 161
Validation auc = 0.745070
Epoch 162
Validation auc = 0.730986
Epoch 163
Validation auc = 0.732864
Epoch 164
Loss = 1.9892e-01, PNorm = 25.0570, GNorm = 1.1351, lr_0 = 7.6436e-04
Validation auc = 0.744131
Epoch 165
Validation auc = 0.753521
Epoch 166
Validation auc = 0.753991
Epoch 167
Validation auc = 0.750235
Epoch 168
Validation auc = 0.745540
Epoch 169
Loss = 1.3710e-01, PNorm = 25.1524, GNorm = 0.8018, lr_0 = 7.5782e-04
Validation auc = 0.737559
Epoch 170
Validation auc = 0.732394
Epoch 171
Validation auc = 0.732394
Epoch 172
Validation auc = 0.738967
Epoch 173
Validation auc = 0.758216
Epoch 174
Loss = 1.1993e-01, PNorm = 25.2487, GNorm = 1.9822, lr_0 = 7.5134e-04
Validation auc = 0.772770
Epoch 175
Validation auc = 0.781221
Epoch 176
Validation auc = 0.768545
Epoch 177
Validation auc = 0.753991
Epoch 178
Validation auc = 0.742723
Epoch 179
Loss = 1.8800e-01, PNorm = 25.3416, GNorm = 1.6738, lr_0 = 7.4492e-04
Validation auc = 0.736150
Epoch 180
Validation auc = 0.730047
Epoch 181
Validation auc = 0.721127
Epoch 182
Validation auc = 0.705634
Epoch 183
Validation auc = 0.712676
Epoch 184
Loss = 1.3313e-01, PNorm = 25.4253, GNorm = 1.3634, lr_0 = 7.3855e-04
Validation auc = 0.738498
Epoch 185
Validation auc = 0.750235
Epoch 186
Validation auc = 0.759624
Epoch 187
Validation auc = 0.760563
Epoch 188
Validation auc = 0.746009
Epoch 189
Loss = 1.4756e-01, PNorm = 25.5127, GNorm = 2.8774, lr_0 = 7.3224e-04
Validation auc = 0.735211
Epoch 190
Validation auc = 0.730986
Epoch 191
Validation auc = 0.730047
Epoch 192
Validation auc = 0.740845
Epoch 193
Validation auc = 0.753991
Epoch 194
Loss = 1.4455e-01, PNorm = 25.6149, GNorm = 2.6259, lr_0 = 7.2598e-04
Validation auc = 0.764319
Epoch 195
Validation auc = 0.777465
Epoch 196
Validation auc = 0.775117
Epoch 197
Validation auc = 0.773239
Epoch 198
Validation auc = 0.768075
Epoch 199
Loss = 2.0458e-01, PNorm = 25.7002, GNorm = 2.4509, lr_0 = 7.1977e-04
Validation auc = 0.763380
Epoch 200
Validation auc = 0.737089
Epoch 201
Validation auc = 0.726761
Epoch 202
Validation auc = 0.719718
Epoch 203
Validation auc = 0.729108
Epoch 204
Loss = 1.0318e-01, PNorm = 25.7821, GNorm = 0.9341, lr_0 = 7.1362e-04
Validation auc = 0.746948
Epoch 205
Validation auc = 0.757746
Epoch 206
Validation auc = 0.765258
Epoch 207
Validation auc = 0.761972
Epoch 208
Validation auc = 0.766667
Epoch 209
Loss = 1.3848e-01, PNorm = 25.8548, GNorm = 1.4519, lr_0 = 7.0752e-04
Validation auc = 0.769953
Epoch 210
Validation auc = 0.765728
Epoch 211
Validation auc = 0.753521
Epoch 212
Validation auc = 0.743192
Epoch 213
Validation auc = 0.738967
Epoch 214
Loss = 1.5168e-01, PNorm = 25.9219, GNorm = 0.7963, lr_0 = 7.0147e-04
Validation auc = 0.735211
Epoch 215
Validation auc = 0.738967
Epoch 216
Validation auc = 0.745540
Epoch 217
Validation auc = 0.747418
Epoch 218
Validation auc = 0.755869
Epoch 219
Loss = 2.0055e-01, PNorm = 25.9938, GNorm = 0.6643, lr_0 = 6.9548e-04
Validation auc = 0.758216
Epoch 220
Validation auc = 0.758685
Epoch 221
Validation auc = 0.760563
Epoch 222
Validation auc = 0.760094
Epoch 223
Validation auc = 0.763380
Epoch 224
Loss = 1.6839e-01, PNorm = 26.0622, GNorm = 3.4785, lr_0 = 6.8953e-04
Validation auc = 0.765728
Epoch 225
Validation auc = 0.769484
Epoch 226
Validation auc = 0.767606
Epoch 227
Validation auc = 0.760094
Epoch 228
Validation auc = 0.767136
Epoch 229
Loss = 1.1317e-01, PNorm = 26.1316, GNorm = 1.4815, lr_0 = 6.8364e-04
Validation auc = 0.761972
Epoch 230
Validation auc = 0.763380
Epoch 231
Validation auc = 0.760094
Epoch 232
Validation auc = 0.760094
Epoch 233
Validation auc = 0.763380
Epoch 234
Loss = 1.3419e-01, PNorm = 26.1980, GNorm = 1.7226, lr_0 = 6.7779e-04
Validation auc = 0.764789
Epoch 235
Validation auc = 0.764319
Epoch 236
Validation auc = 0.765258
Epoch 237
Validation auc = 0.765258
Epoch 238
Validation auc = 0.759624
Epoch 239
Loss = 1.4519e-01, PNorm = 26.2577, GNorm = 1.8314, lr_0 = 6.7200e-04
Validation auc = 0.752113
Epoch 240
Validation auc = 0.748826
Epoch 241
Validation auc = 0.736620
Epoch 242
Validation auc = 0.732864
Epoch 243
Validation auc = 0.740376
Epoch 244
Loss = 7.7037e-02, PNorm = 26.3203, GNorm = 1.2817, lr_0 = 6.6625e-04
Validation auc = 0.749765
Epoch 245
Validation auc = 0.755399
Epoch 246
Validation auc = 0.758216
Epoch 247
Validation auc = 0.757746
Epoch 248
Validation auc = 0.752582
Epoch 249
Loss = 9.2488e-02, PNorm = 26.3793, GNorm = 1.3862, lr_0 = 6.6056e-04
Validation auc = 0.745070
Epoch 250
Validation auc = 0.744131
Epoch 251
Validation auc = 0.752582
Epoch 252
Validation auc = 0.761502
Epoch 253
Validation auc = 0.768075
Epoch 254
Loss = 1.0020e-01, PNorm = 26.4407, GNorm = 1.9877, lr_0 = 6.5491e-04
Validation auc = 0.772770
Epoch 255
Validation auc = 0.773709
Epoch 256
Validation auc = 0.771831
Epoch 257
Validation auc = 0.766197
Epoch 258
Validation auc = 0.752582
Epoch 259
Loss = 1.8211e-01, PNorm = 26.5074, GNorm = 3.9579, lr_0 = 6.4931e-04
Validation auc = 0.743662
Epoch 260
Validation auc = 0.743662
Epoch 261
Validation auc = 0.748826
Epoch 262
Validation auc = 0.753521
Epoch 263
Validation auc = 0.759624
Epoch 264
Loss = 1.1105e-01, PNorm = 26.5719, GNorm = 2.6145, lr_0 = 6.4376e-04
Validation auc = 0.762441
Epoch 265
Validation auc = 0.759624
Epoch 266
Validation auc = 0.757277
Epoch 267
Validation auc = 0.755399
Epoch 268
Validation auc = 0.755869
Epoch 269
Loss = 1.6436e-01, PNorm = 26.6330, GNorm = 0.8379, lr_0 = 6.3826e-04
Validation auc = 0.756808
Epoch 270
Validation auc = 0.760563
Epoch 271
Validation auc = 0.768545
Epoch 272
Validation auc = 0.766197
Epoch 273
Validation auc = 0.762441
Epoch 274
Loss = 1.4960e-01, PNorm = 26.6901, GNorm = 3.1981, lr_0 = 6.3280e-04
Validation auc = 0.759624
Epoch 275
Validation auc = 0.759624
Epoch 276
Validation auc = 0.759624
Epoch 277
Validation auc = 0.757746
Epoch 278
Validation auc = 0.753521
Epoch 279
Loss = 9.6275e-02, PNorm = 26.7505, GNorm = 0.8858, lr_0 = 6.2739e-04
Validation auc = 0.753521
Epoch 280
Validation auc = 0.763850
Epoch 281
Validation auc = 0.755869
Epoch 282
Validation auc = 0.747887
Epoch 283
Validation auc = 0.755399
Epoch 284
Loss = 2.0881e-01, PNorm = 26.8138, GNorm = 1.5483, lr_0 = 6.2203e-04
Validation auc = 0.757277
Epoch 285
Validation auc = 0.764789
Epoch 286
Validation auc = 0.773709
Epoch 287
Validation auc = 0.779812
Epoch 288
Validation auc = 0.776995
Epoch 289
Loss = 1.0785e-01, PNorm = 26.8704, GNorm = 0.7898, lr_0 = 6.1671e-04
Validation auc = 0.768545
Epoch 290
Validation auc = 0.761972
Epoch 291
Validation auc = 0.764319
Epoch 292
Validation auc = 0.775587
Epoch 293
Validation auc = 0.781221
Epoch 294
Loss = 9.1503e-02, PNorm = 26.9235, GNorm = 0.9717, lr_0 = 6.1144e-04
Validation auc = 0.779812
Epoch 295
Validation auc = 0.778873
Epoch 296
Validation auc = 0.780282
Epoch 297
Validation auc = 0.788263
Epoch 298
Validation auc = 0.792488
Epoch 299
Loss = 1.1309e-01, PNorm = 26.9898, GNorm = 1.8709, lr_0 = 6.0621e-04
Validation auc = 0.789202
Model 0 best validation auc = 0.792488 on epoch 298
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.953642
Ensemble test auc = 0.953642
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 362,401
Moving model to cuda
Epoch 0
Validation auc = 0.561972
Epoch 1
Validation auc = 0.718310
Epoch 2
Validation auc = 0.727700
Epoch 3
Validation auc = 0.746009
Epoch 4
Loss = 5.4360e-01, PNorm = 21.9924, GNorm = 1.9492, lr_0 = 6.5000e-04
Validation auc = 0.753521
Epoch 5
Validation auc = 0.773709
Epoch 6
Validation auc = 0.789202
Epoch 7
Validation auc = 0.773709
Epoch 8
Validation auc = 0.745070
Epoch 9
Loss = 4.1948e-01, PNorm = 22.0532, GNorm = 2.5867, lr_0 = 9.9743e-04
Validation auc = 0.715962
Epoch 10
Validation auc = 0.690141
Epoch 11
Validation auc = 0.697653
Epoch 12
Validation auc = 0.735211
Epoch 13
Validation auc = 0.743192
Epoch 14
Loss = 5.5598e-01, PNorm = 22.1406, GNorm = 7.2534, lr_0 = 9.8890e-04
Validation auc = 0.740845
Epoch 15
Validation auc = 0.734742
Epoch 16
Validation auc = 0.726761
Epoch 17
Validation auc = 0.709390
Epoch 18
Validation auc = 0.692019
Epoch 19
Loss = 4.4757e-01, PNorm = 22.2286, GNorm = 2.7815, lr_0 = 9.8045e-04
Validation auc = 0.690141
Epoch 20
Validation auc = 0.711737
Epoch 21
Validation auc = 0.693897
Epoch 22
Validation auc = 0.686854
Epoch 23
Validation auc = 0.672300
Epoch 24
Loss = 3.4589e-01, PNorm = 22.3150, GNorm = 3.2295, lr_0 = 9.7207e-04
Validation auc = 0.672300
Epoch 25
Validation auc = 0.679812
Epoch 26
Validation auc = 0.689202
Epoch 27
Validation auc = 0.691080
Epoch 28
Validation auc = 0.680282
Epoch 29
Loss = 3.9500e-01, PNorm = 22.3969, GNorm = 3.1535, lr_0 = 9.6376e-04
Validation auc = 0.677934
Epoch 30
Validation auc = 0.686385
Epoch 31
Validation auc = 0.705164
Epoch 32
Validation auc = 0.727230
Epoch 33
Validation auc = 0.726761
Epoch 34
Loss = 3.0791e-01, PNorm = 22.4789, GNorm = 1.3496, lr_0 = 9.5552e-04
Validation auc = 0.728638
Epoch 35
Validation auc = 0.736620
Epoch 36
Validation auc = 0.730047
Epoch 37
Validation auc = 0.719718
Epoch 38
Validation auc = 0.723005
Epoch 39
Loss = 3.5978e-01, PNorm = 22.5592, GNorm = 2.6330, lr_0 = 9.4735e-04
Validation auc = 0.733333
Epoch 40
Validation auc = 0.752113
Epoch 41
Validation auc = 0.749765
Epoch 42
Validation auc = 0.753521
Epoch 43
Validation auc = 0.746479
Epoch 44
Loss = 3.0231e-01, PNorm = 22.6482, GNorm = 1.4792, lr_0 = 9.3925e-04
Validation auc = 0.737559
Epoch 45
Validation auc = 0.736620
Epoch 46
Validation auc = 0.741315
Epoch 47
Validation auc = 0.720188
Epoch 48
Validation auc = 0.707512
Epoch 49
Loss = 2.9576e-01, PNorm = 22.7471, GNorm = 3.0664, lr_0 = 9.3122e-04
Validation auc = 0.699061
Epoch 50
Validation auc = 0.706103
Epoch 51
Validation auc = 0.705164
Epoch 52
Validation auc = 0.705164
Epoch 53
Validation auc = 0.710798
Epoch 54
Loss = 2.1576e-01, PNorm = 22.8387, GNorm = 2.6437, lr_0 = 9.2326e-04
Validation auc = 0.717840
Epoch 55
Validation auc = 0.706103
Epoch 56
Validation auc = 0.692019
Epoch 57
Validation auc = 0.687793
Epoch 58
Validation auc = 0.697653
Epoch 59
Loss = 2.5977e-01, PNorm = 22.9383, GNorm = 2.2616, lr_0 = 9.1537e-04
Validation auc = 0.714085
Epoch 60
Validation auc = 0.728638
Epoch 61
Validation auc = 0.740845
Epoch 62
Validation auc = 0.740845
Epoch 63
Validation auc = 0.730986
Epoch 64
Loss = 1.8882e-01, PNorm = 23.0313, GNorm = 1.0903, lr_0 = 9.0754e-04
Validation auc = 0.707981
Epoch 65
Validation auc = 0.698122
Epoch 66
Validation auc = 0.699531
Epoch 67
Validation auc = 0.702817
Epoch 68
Validation auc = 0.711268
Epoch 69
Loss = 2.3667e-01, PNorm = 23.1309, GNorm = 1.2624, lr_0 = 8.9978e-04
Validation auc = 0.714554
Epoch 70
Validation auc = 0.719249
Epoch 71
Validation auc = 0.720188
Epoch 72
Validation auc = 0.722535
Epoch 73
Validation auc = 0.727230
Epoch 74
Loss = 1.7510e-01, PNorm = 23.2293, GNorm = 1.9854, lr_0 = 8.9209e-04
Validation auc = 0.728638
Epoch 75
Validation auc = 0.724883
Epoch 76
Validation auc = 0.723005
Epoch 77
Validation auc = 0.711268
Epoch 78
Validation auc = 0.679812
Epoch 79
Loss = 2.8602e-01, PNorm = 23.3267, GNorm = 2.8807, lr_0 = 8.8447e-04
Validation auc = 0.699531
Epoch 80
Validation auc = 0.724413
Epoch 81
Validation auc = 0.747418
Epoch 82
Validation auc = 0.746479
Epoch 83
Validation auc = 0.737089
Epoch 84
Loss = 2.5562e-01, PNorm = 23.4228, GNorm = 3.1000, lr_0 = 8.7691e-04
Validation auc = 0.718310
Epoch 85
Validation auc = 0.686385
Epoch 86
Validation auc = 0.669953
Epoch 87
Validation auc = 0.671831
Epoch 88
Validation auc = 0.677934
Epoch 89
Loss = 2.5616e-01, PNorm = 23.5230, GNorm = 2.6798, lr_0 = 8.6941e-04
Validation auc = 0.695305
Epoch 90
Validation auc = 0.711268
Epoch 91
Validation auc = 0.740376
Epoch 92
Validation auc = 0.755399
Epoch 93
Validation auc = 0.756808
Epoch 94
Loss = 2.9996e-01, PNorm = 23.6312, GNorm = 1.9171, lr_0 = 8.6198e-04
Validation auc = 0.745540
Epoch 95
Validation auc = 0.729577
Epoch 96
Validation auc = 0.720657
Epoch 97
Validation auc = 0.725352
Epoch 98
Validation auc = 0.721127
Epoch 99
Loss = 2.3380e-01, PNorm = 23.7409, GNorm = 1.5943, lr_0 = 8.5461e-04
Validation auc = 0.721596
Epoch 100
Validation auc = 0.706103
Epoch 101
Validation auc = 0.684038
Epoch 102
Validation auc = 0.681221
Epoch 103
Validation auc = 0.702347
Epoch 104
Loss = 1.8800e-01, PNorm = 23.8530, GNorm = 1.5395, lr_0 = 8.4730e-04
Validation auc = 0.727700
Epoch 105
Validation auc = 0.744131
Epoch 106
Validation auc = 0.751643
Epoch 107
Validation auc = 0.749296
Epoch 108
Validation auc = 0.742723
Epoch 109
Loss = 1.6413e-01, PNorm = 23.9594, GNorm = 1.0038, lr_0 = 8.4006e-04
Validation auc = 0.719249
Epoch 110
Validation auc = 0.703756
Epoch 111
Validation auc = 0.692958
Epoch 112
Validation auc = 0.711268
Epoch 113
Validation auc = 0.729577
Epoch 114
Loss = 2.8277e-01, PNorm = 24.0593, GNorm = 1.0972, lr_0 = 8.3288e-04
Validation auc = 0.729108
Epoch 115
Validation auc = 0.731455
Epoch 116
Validation auc = 0.732864
Epoch 117
Validation auc = 0.723474
Epoch 118
Validation auc = 0.715023
Epoch 119
Loss = 2.1482e-01, PNorm = 24.1654, GNorm = 1.7843, lr_0 = 8.2576e-04
Validation auc = 0.710798
Epoch 120
Validation auc = 0.707512
Epoch 121
Validation auc = 0.707042
Epoch 122
Validation auc = 0.687324
Epoch 123
Validation auc = 0.681690
Epoch 124
Loss = 2.6031e-01, PNorm = 24.2688, GNorm = 1.8285, lr_0 = 8.1870e-04
Validation auc = 0.696244
Epoch 125
Validation auc = 0.711737
Epoch 126
Validation auc = 0.720657
Epoch 127
Validation auc = 0.719718
Epoch 128
Validation auc = 0.711737
Epoch 129
Loss = 2.0727e-01, PNorm = 24.3739, GNorm = 2.9022, lr_0 = 8.1170e-04
Validation auc = 0.713615
Epoch 130
Validation auc = 0.723474
Epoch 131
Validation auc = 0.723005
Epoch 132
Validation auc = 0.729108
Epoch 133
Validation auc = 0.733803
Epoch 134
Loss = 1.2782e-01, PNorm = 24.4678, GNorm = 1.8640, lr_0 = 8.0476e-04
Validation auc = 0.733803
Epoch 135
Validation auc = 0.731455
Epoch 136
Validation auc = 0.732394
Epoch 137
Validation auc = 0.735211
Epoch 138
Validation auc = 0.733333
Epoch 139
Loss = 1.2375e-01, PNorm = 24.5578, GNorm = 1.6852, lr_0 = 7.9788e-04
Validation auc = 0.730516
Epoch 140
Validation auc = 0.729108
Epoch 141
Validation auc = 0.723474
Epoch 142
Validation auc = 0.724883
Epoch 143
Validation auc = 0.731455
Epoch 144
Loss = 1.5481e-01, PNorm = 24.6522, GNorm = 1.0910, lr_0 = 7.9106e-04
Validation auc = 0.729577
Epoch 145
Validation auc = 0.733333
Epoch 146
Validation auc = 0.740845
Epoch 147
Validation auc = 0.736620
Epoch 148
Validation auc = 0.747887
Epoch 149
Loss = 1.4214e-01, PNorm = 24.7402, GNorm = 1.3098, lr_0 = 7.8430e-04
Validation auc = 0.741315
Epoch 150
Validation auc = 0.738498
Epoch 151
Validation auc = 0.721596
Epoch 152
Validation auc = 0.711268
Epoch 153
Validation auc = 0.707981
Epoch 154
Loss = 1.3543e-01, PNorm = 24.8393, GNorm = 1.0940, lr_0 = 7.7759e-04
Validation auc = 0.709390
Epoch 155
Validation auc = 0.715962
Epoch 156
Validation auc = 0.718779
Epoch 157
Validation auc = 0.718310
Epoch 158
Validation auc = 0.719718
Epoch 159
Loss = 2.7844e-01, PNorm = 24.9313, GNorm = 3.4115, lr_0 = 7.7095e-04
Validation auc = 0.725352
Epoch 160
Validation auc = 0.725822
Epoch 161
Validation auc = 0.722535
Epoch 162
Validation auc = 0.727230
Epoch 163
Validation auc = 0.742254
Epoch 164
Loss = 1.3357e-01, PNorm = 25.0174, GNorm = 1.0286, lr_0 = 7.6436e-04
Validation auc = 0.758216
Epoch 165
Validation auc = 0.772770
Epoch 166
Validation auc = 0.779812
Epoch 167
Validation auc = 0.769014
Epoch 168
Validation auc = 0.758685
Epoch 169
Loss = 1.2701e-01, PNorm = 25.0972, GNorm = 1.5088, lr_0 = 7.5782e-04
Validation auc = 0.748357
Epoch 170
Validation auc = 0.734272
Epoch 171
Validation auc = 0.727230
Epoch 172
Validation auc = 0.724883
Epoch 173
Validation auc = 0.731925
Epoch 174
Loss = 1.4308e-01, PNorm = 25.1736, GNorm = 1.7749, lr_0 = 7.5134e-04
Validation auc = 0.737089
Epoch 175
Validation auc = 0.734272
Epoch 176
Validation auc = 0.732394
Epoch 177
Validation auc = 0.730047
Epoch 178
Validation auc = 0.722535
Epoch 179
Loss = 1.0745e-01, PNorm = 25.2589, GNorm = 1.0794, lr_0 = 7.4492e-04
Validation auc = 0.719249
Epoch 180
Validation auc = 0.717371
Epoch 181
Validation auc = 0.718310
Epoch 182
Validation auc = 0.719249
Epoch 183
Validation auc = 0.734272
Epoch 184
Loss = 1.2461e-01, PNorm = 25.3332, GNorm = 2.1953, lr_0 = 7.3855e-04
Validation auc = 0.734272
Epoch 185
Validation auc = 0.737559
Epoch 186
Validation auc = 0.733803
Epoch 187
Validation auc = 0.724883
Epoch 188
Validation auc = 0.715493
Epoch 189
Loss = 1.6910e-01, PNorm = 25.4098, GNorm = 1.2097, lr_0 = 7.3224e-04
Validation auc = 0.707981
Epoch 190
Validation auc = 0.713146
Epoch 191
Validation auc = 0.721127
Epoch 192
Validation auc = 0.727700
Epoch 193
Validation auc = 0.735681
Epoch 194
Loss = 1.3233e-01, PNorm = 25.4972, GNorm = 2.0732, lr_0 = 7.2598e-04
Validation auc = 0.738498
Epoch 195
Validation auc = 0.741784
Epoch 196
Validation auc = 0.744601
Epoch 197
Validation auc = 0.745070
Epoch 198
Validation auc = 0.749296
Epoch 199
Loss = 2.0978e-01, PNorm = 25.5840, GNorm = 1.0881, lr_0 = 7.1977e-04
Validation auc = 0.740376
Epoch 200
Validation auc = 0.734742
Epoch 201
Validation auc = 0.735681
Epoch 202
Validation auc = 0.738498
Epoch 203
Validation auc = 0.735681
Epoch 204
Loss = 1.9958e-01, PNorm = 25.6628, GNorm = 1.2991, lr_0 = 7.1362e-04
Validation auc = 0.741315
Epoch 205
Validation auc = 0.753521
Epoch 206
Validation auc = 0.747887
Epoch 207
Validation auc = 0.747418
Epoch 208
Validation auc = 0.739906
Epoch 209
Loss = 1.3784e-01, PNorm = 25.7422, GNorm = 1.0662, lr_0 = 7.0752e-04
Validation auc = 0.734742
Epoch 210
Validation auc = 0.736150
Epoch 211
Validation auc = 0.742723
Epoch 212
Validation auc = 0.748826
Epoch 213
Validation auc = 0.756808
Epoch 214
Loss = 1.1845e-01, PNorm = 25.8121, GNorm = 1.8648, lr_0 = 7.0147e-04
Validation auc = 0.764319
Epoch 215
Validation auc = 0.770892
Epoch 216
Validation auc = 0.769953
Epoch 217
Validation auc = 0.761502
Epoch 218
Validation auc = 0.741315
Epoch 219
Loss = 1.0795e-01, PNorm = 25.8872, GNorm = 0.4641, lr_0 = 6.9548e-04
Validation auc = 0.729108
Epoch 220
Validation auc = 0.723005
Epoch 221
Validation auc = 0.721127
Epoch 222
Validation auc = 0.729577
Epoch 223
Validation auc = 0.731455
Epoch 224
Loss = 9.7596e-02, PNorm = 25.9667, GNorm = 0.8640, lr_0 = 6.8953e-04
Validation auc = 0.737559
Epoch 225
Validation auc = 0.733803
Epoch 226
Validation auc = 0.732394
Epoch 227
Validation auc = 0.737559
Epoch 228
Validation auc = 0.739906
Epoch 229
Loss = 1.1020e-01, PNorm = 26.0417, GNorm = 1.6616, lr_0 = 6.8364e-04
Validation auc = 0.739906
Epoch 230
Validation auc = 0.742723
Epoch 231
Validation auc = 0.744131
Epoch 232
Validation auc = 0.747418
Epoch 233
Validation auc = 0.749765
Epoch 234
Loss = 9.0859e-02, PNorm = 26.1050, GNorm = 1.1776, lr_0 = 6.7779e-04
Validation auc = 0.748826
Epoch 235
Validation auc = 0.750235
Epoch 236
Validation auc = 0.746948
Epoch 237
Validation auc = 0.750704
Epoch 238
Validation auc = 0.747418
Epoch 239
Loss = 1.3336e-01, PNorm = 26.1749, GNorm = 1.1487, lr_0 = 6.7200e-04
Validation auc = 0.754930
Epoch 240
Validation auc = 0.753521
Epoch 241
Validation auc = 0.756338
Epoch 242
Validation auc = 0.753991
Epoch 243
Validation auc = 0.750235
Epoch 244
Loss = 1.6671e-01, PNorm = 26.2470, GNorm = 2.3548, lr_0 = 6.6625e-04
Validation auc = 0.755399
Epoch 245
Validation auc = 0.759155
Epoch 246
Validation auc = 0.752582
Epoch 247
Validation auc = 0.747418
Epoch 248
Validation auc = 0.746479
Epoch 249
Loss = 1.5628e-01, PNorm = 26.3176, GNorm = 1.3548, lr_0 = 6.6056e-04
Validation auc = 0.748357
Epoch 250
Validation auc = 0.747418
Epoch 251
Validation auc = 0.745540
Epoch 252
Validation auc = 0.746009
Epoch 253
Validation auc = 0.743662
Epoch 254
Loss = 9.0828e-02, PNorm = 26.3859, GNorm = 1.4820, lr_0 = 6.5491e-04
Validation auc = 0.740376
Epoch 255
Validation auc = 0.738028
Epoch 256
Validation auc = 0.739906
Epoch 257
Validation auc = 0.738028
Epoch 258
Validation auc = 0.741784
Epoch 259
Loss = 9.7165e-02, PNorm = 26.4536, GNorm = 0.7442, lr_0 = 6.4931e-04
Validation auc = 0.745070
Epoch 260
Validation auc = 0.748357
Epoch 261
Validation auc = 0.753052
Epoch 262
Validation auc = 0.755399
Epoch 263
Validation auc = 0.753521
Epoch 264
Loss = 2.1318e-01, PNorm = 26.5222, GNorm = 2.3588, lr_0 = 6.4376e-04
Validation auc = 0.754460
Epoch 265
Validation auc = 0.746479
Epoch 266
Validation auc = 0.737089
Epoch 267
Validation auc = 0.736150
Epoch 268
Validation auc = 0.732394
Epoch 269
Loss = 1.0426e-01, PNorm = 26.5952, GNorm = 2.2104, lr_0 = 6.3826e-04
Validation auc = 0.731455
Epoch 270
Validation auc = 0.730047
Epoch 271
Validation auc = 0.731455
Epoch 272
Validation auc = 0.727700
Epoch 273
Validation auc = 0.729577
Epoch 274
Loss = 1.0380e-01, PNorm = 26.6614, GNorm = 1.4795, lr_0 = 6.3280e-04
Validation auc = 0.742254
Epoch 275
Validation auc = 0.745540
Epoch 276
Validation auc = 0.750235
Epoch 277
Validation auc = 0.754930
Epoch 278
Validation auc = 0.761972
Epoch 279
Loss = 1.1787e-01, PNorm = 26.7219, GNorm = 0.8621, lr_0 = 6.2739e-04
Validation auc = 0.761972
Epoch 280
Validation auc = 0.755869
Epoch 281
Validation auc = 0.745540
Epoch 282
Validation auc = 0.735211
Epoch 283
Validation auc = 0.743192
Epoch 284
Loss = 1.4307e-01, PNorm = 26.7813, GNorm = 1.5747, lr_0 = 6.2203e-04
Validation auc = 0.752113
Epoch 285
Validation auc = 0.765258
Epoch 286
Validation auc = 0.769953
Epoch 287
Validation auc = 0.768545
Epoch 288
Validation auc = 0.766667
Epoch 289
Loss = 5.9157e-02, PNorm = 26.8471, GNorm = 0.9530, lr_0 = 6.1671e-04
Validation auc = 0.766197
Epoch 290
Validation auc = 0.767136
Epoch 291
Validation auc = 0.764319
Epoch 292
Validation auc = 0.764319
Epoch 293
Validation auc = 0.765728
Epoch 294
Loss = 1.6641e-01, PNorm = 26.9087, GNorm = 1.5492, lr_0 = 6.1144e-04
Validation auc = 0.755869
Epoch 295
Validation auc = 0.747418
Epoch 296
Validation auc = 0.743192
Epoch 297
Validation auc = 0.744131
Epoch 298
Validation auc = 0.749296
Epoch 299
Loss = 5.5452e-02, PNorm = 26.9721, GNorm = 0.9591, lr_0 = 6.0621e-04
Validation auc = 0.760563
Model 0 best validation auc = 0.789202 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.944612
Ensemble test auc = 0.944612
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 362,401
Moving model to cuda
Epoch 0
Validation auc = 0.533333
Epoch 1
Validation auc = 0.716901
Epoch 2
Validation auc = 0.732394
Epoch 3
Validation auc = 0.742254
Epoch 4
Loss = 7.3279e-01, PNorm = 21.9930, GNorm = 5.5181, lr_0 = 6.5000e-04
Validation auc = 0.758685
Epoch 5
Validation auc = 0.781690
Epoch 6
Validation auc = 0.795305
Epoch 7
Validation auc = 0.764319
Epoch 8
Validation auc = 0.716432
Epoch 9
Loss = 4.8501e-01, PNorm = 22.0480, GNorm = 3.4134, lr_0 = 9.9743e-04
Validation auc = 0.708451
Epoch 10
Validation auc = 0.732394
Epoch 11
Validation auc = 0.749296
Epoch 12
Validation auc = 0.754460
Epoch 13
Validation auc = 0.736620
Epoch 14
Loss = 3.7610e-01, PNorm = 22.1347, GNorm = 2.8514, lr_0 = 9.8890e-04
Validation auc = 0.745070
Epoch 15
Validation auc = 0.738498
Epoch 16
Validation auc = 0.727700
Epoch 17
Validation auc = 0.713146
Epoch 18
Validation auc = 0.706103
Epoch 19
Loss = 3.4810e-01, PNorm = 22.2286, GNorm = 2.5125, lr_0 = 9.8045e-04
Validation auc = 0.695305
Epoch 20
Validation auc = 0.700469
Epoch 21
Validation auc = 0.711268
Epoch 22
Validation auc = 0.735681
Epoch 23
Validation auc = 0.738028
Epoch 24
Loss = 3.1126e-01, PNorm = 22.3145, GNorm = 2.2009, lr_0 = 9.7207e-04
Validation auc = 0.733333
Epoch 25
Validation auc = 0.720188
Epoch 26
Validation auc = 0.696244
Epoch 27
Validation auc = 0.681690
Epoch 28
Validation auc = 0.684038
Epoch 29
Loss = 3.5357e-01, PNorm = 22.4107, GNorm = 2.8556, lr_0 = 9.6376e-04
Validation auc = 0.682160
Epoch 30
Validation auc = 0.694836
Epoch 31
Validation auc = 0.707981
Epoch 32
Validation auc = 0.723944
Epoch 33
Validation auc = 0.726761
Epoch 34
Loss = 3.4031e-01, PNorm = 22.5054, GNorm = 2.8003, lr_0 = 9.5552e-04
Validation auc = 0.727700
Epoch 35
Validation auc = 0.718779
Epoch 36
Validation auc = 0.714085
Epoch 37
Validation auc = 0.702817
Epoch 38
Validation auc = 0.700939
Epoch 39
Loss = 4.3242e-01, PNorm = 22.6010, GNorm = 1.8157, lr_0 = 9.4735e-04
Validation auc = 0.696244
Epoch 40
Validation auc = 0.687793
Epoch 41
Validation auc = 0.674178
Epoch 42
Validation auc = 0.684038
Epoch 43
Validation auc = 0.705164
Epoch 44
Loss = 4.0449e-01, PNorm = 22.7032, GNorm = 2.1533, lr_0 = 9.3925e-04
Validation auc = 0.702817
Epoch 45
Validation auc = 0.709390
Epoch 46
Validation auc = 0.719249
Epoch 47
Validation auc = 0.735211
Epoch 48
Validation auc = 0.740845
Epoch 49
Loss = 2.2510e-01, PNorm = 22.8166, GNorm = 2.7372, lr_0 = 9.3122e-04
Validation auc = 0.743192
Epoch 50
Validation auc = 0.747418
Epoch 51
Validation auc = 0.744131
Epoch 52
Validation auc = 0.740845
Epoch 53
Validation auc = 0.729108
Epoch 54
Loss = 2.0641e-01, PNorm = 22.9119, GNorm = 1.6516, lr_0 = 9.2326e-04
Validation auc = 0.725822
Epoch 55
Validation auc = 0.719249
Epoch 56
Validation auc = 0.720657
Epoch 57
Validation auc = 0.722535
Epoch 58
Validation auc = 0.724413
Epoch 59
Loss = 2.0647e-01, PNorm = 23.0050, GNorm = 1.0314, lr_0 = 9.1537e-04
Validation auc = 0.717371
Epoch 60
Validation auc = 0.698592
Epoch 61
Validation auc = 0.698122
Epoch 62
Validation auc = 0.701408
Epoch 63
Validation auc = 0.707981
Epoch 64
Loss = 2.9925e-01, PNorm = 23.1023, GNorm = 1.2802, lr_0 = 9.0754e-04
Validation auc = 0.708451
Epoch 65
Validation auc = 0.695305
Epoch 66
Validation auc = 0.681221
Epoch 67
Validation auc = 0.667606
Epoch 68
Validation auc = 0.671362
Epoch 69
Loss = 2.0164e-01, PNorm = 23.2018, GNorm = 1.4041, lr_0 = 8.9978e-04
Validation auc = 0.703286
Epoch 70
Validation auc = 0.723944
Epoch 71
Validation auc = 0.740845
Epoch 72
Validation auc = 0.759155
Epoch 73
Validation auc = 0.759155
Epoch 74
Loss = 1.9831e-01, PNorm = 23.3038, GNorm = 1.3724, lr_0 = 8.9209e-04
Validation auc = 0.755869
Epoch 75
Validation auc = 0.734742
Epoch 76
Validation auc = 0.704695
Epoch 77
Validation auc = 0.680751
Epoch 78
Validation auc = 0.674648
Epoch 79
Loss = 3.0985e-01, PNorm = 23.3958, GNorm = 2.9210, lr_0 = 8.8447e-04
Validation auc = 0.685446
Epoch 80
Validation auc = 0.707512
Epoch 81
Validation auc = 0.734742
Epoch 82
Validation auc = 0.736150
Epoch 83
Validation auc = 0.726291
Epoch 84
Loss = 2.2105e-01, PNorm = 23.4861, GNorm = 1.7959, lr_0 = 8.7691e-04
Validation auc = 0.704225
Epoch 85
Validation auc = 0.686854
Epoch 86
Validation auc = 0.676995
Epoch 87
Validation auc = 0.673239
Epoch 88
Validation auc = 0.677465
Epoch 89
Loss = 2.6370e-01, PNorm = 23.5800, GNorm = 2.2061, lr_0 = 8.6941e-04
Validation auc = 0.702347
Epoch 90
Validation auc = 0.735681
Epoch 91
Validation auc = 0.749765
Epoch 92
Validation auc = 0.745540
Epoch 93
Validation auc = 0.732394
Epoch 94
Loss = 2.0279e-01, PNorm = 23.6905, GNorm = 1.9580, lr_0 = 8.6198e-04
Validation auc = 0.723474
Epoch 95
Validation auc = 0.712676
Epoch 96
Validation auc = 0.709390
Epoch 97
Validation auc = 0.720188
Epoch 98
Validation auc = 0.726761
Epoch 99
Loss = 2.7797e-01, PNorm = 23.7962, GNorm = 3.2916, lr_0 = 8.5461e-04
Validation auc = 0.730047
Epoch 100
Validation auc = 0.729108
Epoch 101
Validation auc = 0.726291
Epoch 102
Validation auc = 0.725352
Epoch 103
Validation auc = 0.724413
Epoch 104
Loss = 2.0099e-01, PNorm = 23.8981, GNorm = 2.4849, lr_0 = 8.4730e-04
Validation auc = 0.723474
Epoch 105
Validation auc = 0.727230
Epoch 106
Validation auc = 0.718310
Epoch 107
Validation auc = 0.721596
Epoch 108
Validation auc = 0.729108
Epoch 109
Loss = 1.5157e-01, PNorm = 23.9954, GNorm = 1.7087, lr_0 = 8.4006e-04
Validation auc = 0.738028
Epoch 110
Validation auc = 0.743662
Epoch 111
Validation auc = 0.731925
Epoch 112
Validation auc = 0.715493
Epoch 113
Validation auc = 0.709859
Epoch 114
Loss = 2.2629e-01, PNorm = 24.0948, GNorm = 3.0237, lr_0 = 8.3288e-04
Validation auc = 0.700469
Epoch 115
Validation auc = 0.692958
Epoch 116
Validation auc = 0.692958
Epoch 117
Validation auc = 0.700000
Epoch 118
Validation auc = 0.701878
Epoch 119
Loss = 1.2070e-01, PNorm = 24.2005, GNorm = 1.8557, lr_0 = 8.2576e-04
Validation auc = 0.710798
Epoch 120
Validation auc = 0.711737
Epoch 121
Validation auc = 0.714554
Epoch 122
Validation auc = 0.711268
Epoch 123
Validation auc = 0.711737
Epoch 124
Loss = 1.5362e-01, PNorm = 24.2997, GNorm = 2.8493, lr_0 = 8.1870e-04
Validation auc = 0.717840
Epoch 125
Validation auc = 0.723474
Epoch 126
Validation auc = 0.722535
Epoch 127
Validation auc = 0.713146
Epoch 128
Validation auc = 0.711268
Epoch 129
Loss = 1.6775e-01, PNorm = 24.3923, GNorm = 1.2365, lr_0 = 8.1170e-04
Validation auc = 0.708451
Epoch 130
Validation auc = 0.715493
Epoch 131
Validation auc = 0.733333
Epoch 132
Validation auc = 0.742723
Epoch 133
Validation auc = 0.754930
Epoch 134
Loss = 1.3252e-01, PNorm = 24.4868, GNorm = 1.1493, lr_0 = 8.0476e-04
Validation auc = 0.765728
Epoch 135
Validation auc = 0.774178
Epoch 136
Validation auc = 0.767606
Epoch 137
Validation auc = 0.751643
Epoch 138
Validation auc = 0.745070
Epoch 139
Loss = 1.6471e-01, PNorm = 24.5823, GNorm = 1.5497, lr_0 = 7.9788e-04
Validation auc = 0.738967
Epoch 140
Validation auc = 0.730986
Epoch 141
Validation auc = 0.706103
Epoch 142
Validation auc = 0.695305
Epoch 143
Validation auc = 0.709390
Epoch 144
Loss = 2.5719e-01, PNorm = 24.6692, GNorm = 4.0489, lr_0 = 7.9106e-04
Validation auc = 0.712207
Epoch 145
Validation auc = 0.723944
Epoch 146
Validation auc = 0.740376
Epoch 147
Validation auc = 0.758685
Epoch 148
Validation auc = 0.763380
Epoch 149
Loss = 2.0097e-01, PNorm = 24.7600, GNorm = 1.2875, lr_0 = 7.8430e-04
Validation auc = 0.760094
Epoch 150
Validation auc = 0.757746
Epoch 151
Validation auc = 0.748357
Epoch 152
Validation auc = 0.730047
Epoch 153
Validation auc = 0.709390
Epoch 154
Loss = 2.4526e-01, PNorm = 24.8554, GNorm = 2.9070, lr_0 = 7.7759e-04
Validation auc = 0.712676
Epoch 155
Validation auc = 0.723944
Epoch 156
Validation auc = 0.745540
Epoch 157
Validation auc = 0.759624
Epoch 158
Validation auc = 0.763380
Epoch 159
Loss = 1.4701e-01, PNorm = 24.9535, GNorm = 2.6689, lr_0 = 7.7095e-04
Validation auc = 0.765728
Epoch 160
Validation auc = 0.760563
Epoch 161
Validation auc = 0.755869
Epoch 162
Validation auc = 0.747887
Epoch 163
Validation auc = 0.741315
Epoch 164
Loss = 9.9799e-02, PNorm = 25.0548, GNorm = 0.8181, lr_0 = 7.6436e-04
Validation auc = 0.738967
Epoch 165
Validation auc = 0.741315
Epoch 166
Validation auc = 0.746948
Epoch 167
Validation auc = 0.750235
Epoch 168
Validation auc = 0.757746
Epoch 169
Loss = 1.9105e-01, PNorm = 25.1314, GNorm = 2.3189, lr_0 = 7.5782e-04
Validation auc = 0.761972
Epoch 170
Validation auc = 0.761033
Epoch 171
Validation auc = 0.742723
Epoch 172
Validation auc = 0.735211
Epoch 173
Validation auc = 0.721127
Epoch 174
Loss = 2.1580e-01, PNorm = 25.1968, GNorm = 1.2725, lr_0 = 7.5134e-04
Validation auc = 0.712676
Epoch 175
Validation auc = 0.702347
Epoch 176
Validation auc = 0.707042
Epoch 177
Validation auc = 0.709859
Epoch 178
Validation auc = 0.719718
Epoch 179
Loss = 1.9494e-01, PNorm = 25.2701, GNorm = 2.0594, lr_0 = 7.4492e-04
Validation auc = 0.720188
Epoch 180
Validation auc = 0.721127
Epoch 181
Validation auc = 0.727230
Epoch 182
Validation auc = 0.732394
Epoch 183
Validation auc = 0.733803
Epoch 184
Loss = 1.8442e-01, PNorm = 25.3415, GNorm = 2.2386, lr_0 = 7.3855e-04
Validation auc = 0.736620
Epoch 185
Validation auc = 0.738498
Epoch 186
Validation auc = 0.740376
Epoch 187
Validation auc = 0.742254
Epoch 188
Validation auc = 0.745070
Epoch 189
Loss = 8.2545e-02, PNorm = 25.4185, GNorm = 0.8732, lr_0 = 7.3224e-04
Validation auc = 0.744131
Epoch 190
Validation auc = 0.746009
Epoch 191
Validation auc = 0.744601
Epoch 192
Validation auc = 0.747887
Epoch 193
Validation auc = 0.743662
Epoch 194
Loss = 1.6864e-01, PNorm = 25.4952, GNorm = 1.5701, lr_0 = 7.2598e-04
Validation auc = 0.741784
Epoch 195
Validation auc = 0.746948
Epoch 196
Validation auc = 0.746948
Epoch 197
Validation auc = 0.753521
Epoch 198
Validation auc = 0.756338
Epoch 199
Loss = 1.0634e-01, PNorm = 25.5683, GNorm = 1.5841, lr_0 = 7.1977e-04
Validation auc = 0.755869
Epoch 200
Validation auc = 0.750235
Epoch 201
Validation auc = 0.747418
Epoch 202
Validation auc = 0.747418
Epoch 203
Validation auc = 0.751643
Epoch 204
Loss = 2.3969e-01, PNorm = 25.6409, GNorm = 2.6728, lr_0 = 7.1362e-04
Validation auc = 0.751174
Epoch 205
Validation auc = 0.754460
Epoch 206
Validation auc = 0.764789
Epoch 207
Validation auc = 0.768545
Epoch 208
Validation auc = 0.761502
Epoch 209
Loss = 1.3500e-01, PNorm = 25.7194, GNorm = 1.9286, lr_0 = 7.0752e-04
Validation auc = 0.759624
Epoch 210
Validation auc = 0.758685
Epoch 211
Validation auc = 0.758216
Epoch 212
Validation auc = 0.746479
Epoch 213
Validation auc = 0.738967
Epoch 214
Loss = 1.4832e-01, PNorm = 25.7946, GNorm = 1.4540, lr_0 = 7.0147e-04
Validation auc = 0.742254
Epoch 215
Validation auc = 0.746009
Epoch 216
Validation auc = 0.753991
Epoch 217
Validation auc = 0.763850
Epoch 218
Validation auc = 0.775117
Epoch 219
Loss = 9.0150e-02, PNorm = 25.8680, GNorm = 0.9024, lr_0 = 6.9548e-04
Validation auc = 0.779812
Epoch 220
Validation auc = 0.784038
Epoch 221
Validation auc = 0.784038
Epoch 222
Validation auc = 0.781690
Epoch 223
Validation auc = 0.761972
Epoch 224
Loss = 1.8034e-01, PNorm = 25.9380, GNorm = 1.4681, lr_0 = 6.8953e-04
Validation auc = 0.749765
Epoch 225
Validation auc = 0.737559
Epoch 226
Validation auc = 0.727230
Epoch 227
Validation auc = 0.731925
Epoch 228
Validation auc = 0.742254
Epoch 229
Loss = 1.3819e-01, PNorm = 26.0281, GNorm = 2.7668, lr_0 = 6.8364e-04
Validation auc = 0.760094
Epoch 230
Validation auc = 0.762911
Epoch 231
Validation auc = 0.766197
Epoch 232
Validation auc = 0.763850
Epoch 233
Validation auc = 0.754930
Epoch 234
Loss = 1.4699e-01, PNorm = 26.1099, GNorm = 2.5660, lr_0 = 6.7779e-04
Validation auc = 0.743192
Epoch 235
Validation auc = 0.738498
Epoch 236
Validation auc = 0.738498
Epoch 237
Validation auc = 0.748357
Epoch 238
Validation auc = 0.768545
Epoch 239
Loss = 1.3879e-01, PNorm = 26.1852, GNorm = 1.6611, lr_0 = 6.7200e-04
Validation auc = 0.772770
Epoch 240
Validation auc = 0.772770
Epoch 241
Validation auc = 0.770423
Epoch 242
Validation auc = 0.766197
Epoch 243
Validation auc = 0.763380
Epoch 244
Loss = 6.9767e-02, PNorm = 26.2444, GNorm = 0.6817, lr_0 = 6.6625e-04
Validation auc = 0.760094
Epoch 245
Validation auc = 0.752113
Epoch 246
Validation auc = 0.759155
Epoch 247
Validation auc = 0.765258
Epoch 248
Validation auc = 0.774648
Epoch 249
Loss = 1.3959e-01, PNorm = 26.3097, GNorm = 1.7031, lr_0 = 6.6056e-04
Validation auc = 0.777934
Epoch 250
Validation auc = 0.767606
Epoch 251
Validation auc = 0.758685
Epoch 252
Validation auc = 0.757277
Epoch 253
Validation auc = 0.753521
Epoch 254
Loss = 1.1012e-01, PNorm = 26.3781, GNorm = 0.5185, lr_0 = 6.5491e-04
Validation auc = 0.752582
Epoch 255
Validation auc = 0.753521
Epoch 256
Validation auc = 0.756338
Epoch 257
Validation auc = 0.768075
Epoch 258
Validation auc = 0.775117
Epoch 259
Loss = 1.0043e-01, PNorm = 26.4375, GNorm = 0.8090, lr_0 = 6.4931e-04
Validation auc = 0.776056
Epoch 260
Validation auc = 0.780282
Epoch 261
Validation auc = 0.769953
Epoch 262
Validation auc = 0.761033
Epoch 263
Validation auc = 0.752113
Epoch 264
Loss = 1.4285e-01, PNorm = 26.4927, GNorm = 3.3723, lr_0 = 6.4376e-04
Validation auc = 0.743662
Epoch 265
Validation auc = 0.751643
Epoch 266
Validation auc = 0.761502
Epoch 267
Validation auc = 0.769953
Epoch 268
Validation auc = 0.775117
Epoch 269
Loss = 1.5165e-01, PNorm = 26.5457, GNorm = 1.5426, lr_0 = 6.3826e-04
Validation auc = 0.773709
Epoch 270
Validation auc = 0.772770
Epoch 271
Validation auc = 0.764789
Epoch 272
Validation auc = 0.753521
Epoch 273
Validation auc = 0.743662
Epoch 274
Loss = 9.3297e-02, PNorm = 26.6016, GNorm = 0.9870, lr_0 = 6.3280e-04
Validation auc = 0.739437
Epoch 275
Validation auc = 0.744131
Epoch 276
Validation auc = 0.748357
Epoch 277
Validation auc = 0.763380
Epoch 278
Validation auc = 0.772300
Epoch 279
Loss = 5.9060e-02, PNorm = 26.6547, GNorm = 0.8796, lr_0 = 6.2739e-04
Validation auc = 0.779343
Epoch 280
Validation auc = 0.779812
Epoch 281
Validation auc = 0.775117
Epoch 282
Validation auc = 0.769484
Epoch 283
Validation auc = 0.763850
Epoch 284
Loss = 1.3814e-01, PNorm = 26.7230, GNorm = 0.6863, lr_0 = 6.2203e-04
Validation auc = 0.756808
Epoch 285
Validation auc = 0.755399
Epoch 286
Validation auc = 0.759155
Epoch 287
Validation auc = 0.761972
Epoch 288
Validation auc = 0.770423
Epoch 289
Loss = 9.3130e-02, PNorm = 26.7887, GNorm = 1.2728, lr_0 = 6.1671e-04
Validation auc = 0.780751
Epoch 290
Validation auc = 0.779812
Epoch 291
Validation auc = 0.779812
Epoch 292
Validation auc = 0.776526
Epoch 293
Validation auc = 0.773709
Epoch 294
Loss = 1.1623e-01, PNorm = 26.8502, GNorm = 1.4516, lr_0 = 6.1144e-04
Validation auc = 0.769014
Epoch 295
Validation auc = 0.766197
Epoch 296
Validation auc = 0.767606
Epoch 297
Validation auc = 0.770423
Epoch 298
Validation auc = 0.776526
Epoch 299
Loss = 1.0698e-01, PNorm = 26.9022, GNorm = 2.3330, lr_0 = 6.0621e-04
Validation auc = 0.776995
Model 0 best validation auc = 0.795305 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.894642
Ensemble test auc = 0.894642
10-fold cross validation
	Seed 0 ==> test auc = 0.947020
	Seed 1 ==> test auc = 0.935581
	Seed 2 ==> test auc = 0.924142
	Seed 3 ==> test auc = 0.946418
	Seed 4 ==> test auc = 0.940999
	Seed 5 ==> test auc = 0.930765
	Seed 6 ==> test auc = 0.924142
	Seed 7 ==> test auc = 0.953642
	Seed 8 ==> test auc = 0.944612
	Seed 9 ==> test auc = 0.894642
Overall test auc = 0.934196 +/- 0.016208
Elapsed time = 0:04:12
